CCCBDB List of Species with completed calculations

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List of which calculations are completed at HSEh1PBE /3-21G*

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count	Species	Name	State	Conformation
1	H	Hydrogen atom	¹S	K_h
2	H^-	Hydrogen atom anion	²S	K_h
3	H₂	Hydrogen diatomic	¹Σ_g	D_∞h
4	H₂^-	hydrogen diatomic anion	²Σ_u⁺	D_∞h
5	H₂⁺	Hydrogen cation	²Σ_g⁺	D_∞h
6	He	Helium atom	¹S	K_h
7	He	Helium atom
8	He⁺	Helium atom cation	²S	K_h
9	HeH⁺	Helium hydride cation	¹Σ	C_∞v
10	He₂⁺	helium diatomic cation	²Σ_u	D_∞h
11	Li	Lithium atom	²S	K_h
12	Li^-	Lithium atom anion	¹S	K_h
13	Li⁺	Lithium atom cation	¹S	K_h
14	Na	Sodium atom	²S	K_h
15	Na⁺	Sodium atom cation	¹S	K_h
16	K	Potassium atom	²S	K_h
17	LiH	Lithium Hydride	¹Σ	C_∞v
18	LiH⁺	lithium hydride cation	²Σ	C_∞v
19	NaH	sodium hydride	¹Σ	C_∞v
20	NaH⁺	sodium hydride cation	²Σ	C_∞v
21	KH	Potassium hydride	¹Σ	C_∞v
22	KH⁺	Potassium hydrogen cation	²Σ	C_∞v
23	Be	Beryllium atom	¹S	K_h
24	Be⁺	Beryllium atom cation	²S	K_h
25	Mg	Magnesium atom	¹S	K_h
26	Mg⁺	Magnesium atom cation	²S	K_h
27	BeH	beryllium monohydride	²Σ	C_∞v
28	MgH	magnesium monohydride	²Σ	C_∞v
29	CaH	Calcium monohydride	²Σ	C_∞v
30	CaH⁺	Calcium monohydride cation	²Σ	C_∞v
31	TiH	Titanium monohydride	⁴Φ	C_∞v
32	ZnH⁺	Zinc, protonated
33	BeH₂	beryllium dihydride	¹Σ_g	D_∞h
34	BeH₂⁺	Beryllium dihydride cation	²Σ	C_∞v
35	BeH₂⁺	Beryllium dihydride cation	²Σ_u	D_∞h
36	BeH₂⁺	Beryllium dihydride cation
37	MgH₂	magnesium dihydride	¹Σ_g	D_∞h
38	B	Boron atom	²P	K_h
39	B	Boron atom	⁴P	K_h
40	B⁺	Boron atom cation	¹S	K_h
41	Al	Aluminum atom	²P	K_h
42	Al^-	Aluminum atom anion	³P	K_h
43	Al⁺	Aluminum atom cation	¹S	K_h
44	Sc	Scandium atom	²D	K_h
45	Sc⁺	Scandium cation	³D	K_h
46	Ga	Gallium atom	²P
47	Ga^-	Gallium atom anion	³P	O_h
48	Ga⁺	Gallium atom cation	¹S
49	BH	Boron monohydride	¹Σ	C_∞v
50	BH	Boron monohydride	³Π	C_∞v
51	BH^-	boron monohydride anion	⁴Σ	C_∞v
52	ScH	Scandium monohydride	¹Σ	C_∞v
53	ScH⁺	Scandium monohydride cation	²Σ	C_∞v
54	GaH	Gallium monohydride	¹Σ	C_∞v
55	GaH⁺	Gallium monohydride cation	²Σ	C_∞v
56	BH₂^-	boron dihydride anion	³B₁	C_2v
57	BH₂^-	boron dihydride anion	¹A₁	C_2v
58	BH₂⁺	Boron dihydride cation	¹Σ_g	D_∞h
59	BH₃	boron trihydride	¹A₁^'	D_3h
60	BH₃⁺	boron trihydride cation	²B₂	C_2v
61	BH₃⁺	boron trihydride cation		C_2v
62	AlH₃	aluminum trihydride	¹A₁^'	D_3h
63	AlH₃^-	aluminum trihydride anion		C_3v
64	ScH₃	Scandium trihydride	¹A₁^'	D_3h
65	ScH₃	Scandium trihydride	¹A₁	C_3v
66	GaH₃	Gallium trihydride	¹A₁^'	D_3h
67	BH₄	borohydride	²B₂	C_2v
68	BH₄^-	borohydride anion	¹A₁	T_d
69	C	Carbon atom	³P₀	K_h
70	C	Carbon atom	³P₁	K_h
71	C^-	Carbon atom anion	²D	K_h
72	C⁺	Carbon atom cation	²P	K_h
73	Si	Silicon atom	³P	K_h
74	Si	Silicon atom	¹S	K_h
75	Si^-	Silicon atom anion	⁴S	K_h
76	Si⁺	Silicon atom cation	²P	K_h
77	Ge	Germanium atom	³P	K_h
78	Ge^-	Germanium anion	⁴S	K_h
79	Ge⁺	Germanium cation	²P	K_h
80	Sn	Tin atom
81	Sn⁺	Tin cation
82	CH	Methylidyne	²Π_1/2	C_∞v
83	SiH	Silylidyne	²Π	C_∞v
84	SiH^-	silicon monohydride anion	³Σ	C_∞v
85	SiH⁺	silicon monohydride cation	¹Σ	C_∞v
86	GeH	germylidene	²Π	C_∞v
87	GeH⁺	Germaniun monohyrdide cation	¹Σ	C_∞v
88	CH₂	Methylene	³B₁	C_2v
89	CH₂	Methylene	³Σ_G	D_∞h
90	CH₂	Methylene	¹A₁	C_2v
91	CH₂^-	methylene anion	²B₁	C_2v
92	CH₂⁺	methylene cation	²A₁	C_2v
93	CH₂⁺	methylene cation	²Π	D_∞h
94	SiH₂	silicon dihydride	¹A₁	C_2v
95	SiH₂	silicon dihydride	³B₁	C_2v
96	GeH₂	germylene	¹A₁	C_2v
97	GeH₂^-	germylene anion	²B₁	C_2v
98	CH₃	Methyl radical	²A₁	D_3h
99	CH₃^-	methyl anion	¹A₁	C_3v
100	CH₃⁺	methyl cation	¹A₁^'	D_3h
101	SiH₃	Silyl radical	²A₁	C_3v
102	SiH₃⁺	Silyl cation	¹A₁^'	D_3h
103	GeH₃	Germyl radical	²A₁	C_3v
104	GeH₃⁺	germyl cation	¹A₁^'	D_3h
105	CD₄	methane-d4	¹A₁	T_d
106	CH₂D₂	methane-d2	¹A₁	C_2v
107	CH₃D	methane-d	¹A₁	C_3v
108	CH₄	Methane	¹A₁	T_d
109	CH₄^-	Methane anion	²A₁	T_d
110	CH₄^-	Methane anion	²A₁	C_3v
111	CHD₃	methane-d3	¹A₁	C_3v
112	SiH₂D₂	silane-d2
113	SiH₄	Silane	¹A₁	T_d
114	GeH₄	Germane	¹A₁	T_d
115	SnH₄	Stannane
116	SiH₅⁺	Silane, protonated
117	N	Nitrogen atom	⁴S	K_h
118	N	Nitrogen atom	²D	K_h
119	N⁺	Nitrogen atom cation	³P	K_h
120	P	Phosphorus atom	⁴S	K_h
121	V	Vanadium atom	⁴F	K_h
122	V⁺	Vanadium atom cation	⁵D	K_h
123	As	Arsenic atomic	⁴S	K_h
124	As^-	Arsenic anion	³P	K_h
125	As⁺	Arsenic cation	³P	K_h
126	Sb	Antimony atom
127	PH	phosphorus monohydride	³Σ^-	C_∞v
128	AsH	Arsenic monohydride	³Σ	C_∞v
129	AsH	Arsenic monohydride	¹Σ	C_∞v
130	AsH⁺	Arsenic monohydride cation	²Π	C_∞v
131	SbH	Antimony monohydride
132	NH₂	Amino radical	²B₁	C_2v
133	NH₂⁺	Amino cation	³B₁	C_2v
134	NH₂⁺	Amino cation	¹A₁	C_2v
135	AsH₂⁺	Arsenic dihydride cation	¹A₁	C_2v
136	NH₃	Ammonia	¹A₁	C_3v
137	NH₃^-	Ammonia anion	²A₁	C_3v
138	NH₃⁺	ammonia cation	²A₂^"	D_3h
139	PH₃	Phosphine	¹A₁	C_3v
140	PH₃⁺	Phosphine cation	²A₁	C_3v
141	AsH₃	Arsine	¹A₁	C_3v
142	AsH₃⁺	Arsine cation	²A₁	C_3v
143	SbH₃	Stibine
144	AsH₄⁺	Arsonium
145	NH₄	Ammonium radical
146	NH₄⁺	ammonium cation	¹A₁	T_d
147	PH₄	Phosphoranyl radical
148	PH₄⁺	phosphonium cation
149	O	Oxygen atom	³S	K_h
150	O⁺	Oxygen atom cation	⁴S	K_h
151	S	Sulfur atom	³P	K_h
152	S	Sulfur atom
153	S^-	Sulfur atom anion	²P	K_h
154	S⁺	Sulfur atom cation	⁴S	K_h
155	Se	Selenium atom	³P	K_h
156	Se^-	Selenium atom anion	²P	K_h
157	Se⁺	Selenium atom cation	⁴S	K_h
158	Te	Tellurium atom
159	Te⁺	Tellurium atom cation
160	OH	Hydroxyl radical	²Π	C_∞v
161	OH^-	hydroxide anion	¹Σ	C_∞v
162	OH⁺	hydoxyl cation	³Σ	C_∞v
163	HS	Mercapto radical	²Π	C_∞v
164	HS^-	mercapto anion	¹Σ	C_∞v
165	HS⁺	sulfur monohydride cation	³Σ	C_∞v
166	CrH	Chromium hydride	⁶Σ	C_∞v
167	CrH⁺	Chromium hydride cation	⁵Σ	C_∞v
168	HSe	Selenium monohydride	²Π	C_∞v
169	HSe^-	selenium monohydride anion	¹Σ	C_∞v
170	HSe⁺	selenium monohydride cation	³Σ	C_∞v
171	TeH	Telluryl radical
172	H₂O	Water	¹A₁	C_2v
173	H₂O^-	water anion	²A₁	C_2v
174	H₂O^-	water anion	²A^'	C_s
175	H₂O⁺	water cation	²B₁	C_2v
176	HDO	Water-d1	¹A₁	C_2v
177	H₂S	Hydrogen sulfide	¹A₁	C_2v
178	H₂S^-	Hydrogen sulfide anion	²A^'	C_s
179	H₂S⁺	Hydrogen sulfide cation	²B₁	C_2v
180	H₂Se	Hydrogen selenide	¹A₁	C_2v
181	H₂Se⁺	Hydrogen selenide cation	²B₁	C_2v
182	H₂Te	Hydrogen Telluride
183	H₃O⁺	hydronium cation	¹A₁	C_3v
184	H₃S⁺	Sulfonium cation	¹A₁	C_3v
185	H₃Se⁺	Hydrogen Selenide, protonated	¹A₁	C_3v
186	F	Fluorine atom	²P	K_h
187	F^-	Fluorine atom anion	¹S	K_h
188	F⁺	Fluorine atom cation	³S	K_h
189	F⁺	Fluorine atom cation	¹D	K_h
190	Cl	Chlorine atom	²P	K_h
191	Cl^-	Chlorine atom anion	¹S	K_h
192	Cl⁺	Chlorine atom cation	³P	K_h
193	Cl⁺	Chlorine atom cation	¹D	K_h
194	Br	Bromine atom	²P	K_h
195	Br^-	Bromine atom anion	¹S	K_h
196	Br⁺	Bromine atom cation	³P	K_h
197	HF	Hydrogen fluoride	¹Σ	C_∞v
198	HF^-	hydrogen fluoride anion	²Σ	C_∞v
199	HF⁺	hydrogen fluoride cation	²Π	C_∞v
200	HCl	Hydrogen chloride	¹Σ	C_∞v
201	HCl^-	hydrogen chloride anion	²Σ	C_∞v
202	HCl⁺	hydrogen chloride cation	²Π	C_∞v
203	HBr	hydrogen bromide	¹Σ	C_∞v
204	HBr^-	hydrogen bromide anion	²Σ	C_∞v
205	HBr⁺	hydrogen bromide cation	²Π	C_∞v
206	H₂Cl⁺	dihydrogen monochloride cation	¹A₁	C_2v
207	H₂Br⁺	protonated hydrogen bromide	²A₁	C_2v
208	Ne	Neon atom	¹S	K_h
209	Ne	Neon atom
210	Ne⁺	Neon atom cation	²P	K_h
211	Ar	Argon atom	¹S	K_h
212	Kr	Krypton atom	¹S	K_h
213	Kr⁺	Krypton cation	²P	K_h
214	Xe	Xenon atom	¹S	K_h
215	HeLi⁺	Helium Lithium cation
216	NeH	neon hydrogen	²Σ	C_∞v
217	ArH⁺	Argon hydride cation	¹Σ	C_∞v
218	KrH⁺	Protonated Krypton	¹Σ	C_∞v
219	XeH⁺	Xenon, protonated	¹Σ	C_∞v
220	H₂Ar	H2 Ar dimer	¹Σ	C_∞v
221	Li₂	Lithium diatomic	¹Σ_g	D_∞v
222	NaLi	lithium sodium	¹Σ	C_∞v
223	LiK	Lithium Potassium	¹Σ	C_∞v
224	Na₂	Sodium diatomic	¹Σ_g	D_∞h
225	Na₂^-	sodium diatomic anion	²Σ_u	D_∞h
226	Na₂⁺	sodium diatomic cation	²Σ_g	D_∞h
227	NaK	Sodium Potassium	¹Σ	C_∞v
228	NaK⁺	Sodium Potassium diatomic cation		1
229	K₂	Potassium diatomic	¹Σ_g	D_∞h
230	LiBe	Lithium Beryllium	²Σ	C_∞v
231	LiMg	Lithium magnesium	²Σ	C_∞v
232	NaBe	Sodium Beryllium	²Σ	C_∞v
233	NaMg	Sodium Magnesium	²Σ	C_∞v
234	Be₂	Beryllium diatomic	¹Σ_g	D_∞h
235	Be₂	Beryllium diatomic	³Π_g	D_∞h
236	BeMg	Beryllium Magnesium	¹Σ	C_∞v
237	Mg₂	Magnesium diatomic	¹Σ_g	D_∞h
238	Ca₂	Calcium diatomic	¹Σ_G	D_∞h
239	LiB	Lithium boride	³Π	C_∞v
240	LiAl	Lithium Aluminum
241	NaAl	Sodium aluminum	¹Σ	C_∞v
242	BeB	Beryllium monoboride	²Π	C_∞v
243	B₂	Boron diatomic	³Σ_g	D_∞h
244	B₂	Boron diatomic	¹Σ_g	D_∞h
245	B₂	Boron diatomic	⁵Σ_u	D_∞h
246	B₂⁺	Boron diatomic cation	²Π	D_∞h
247	BAl	Boron Aluminum	³Σ	C_∞v
248	BGa	Boron Gallium	³Σ	C_∞v
249	AlGa	Aluminum Gallium	³Σ	C_∞v
250	AlGa	Aluminum Gallium	¹Σ	C_∞v
251	Ga₂	Gallium diatomic	³P_iu
252	HBBH	Diborane(2)	³Σ_G	D_∞h
253	LiBH₄	Lithium borohydride	¹A₁	C_3v
254	B₂H₄	Diborane(4) D2d	¹A₁	D_2d
255	HBHHBH	Diborane(4) C2V	¹A₁	C_2v
256	B₂H₆	Diborane	¹A_g	D_2h
257	B₂H₆⁺	Diborane cation
258	Al₂H₆	dialane	¹A_G	D_2h
259	Ga₂H₆	digallane	¹A_G	D_2h
260	LiC	Lithium Carbide	⁴Σ	C_∞v
261	BeC	Beryllium Carbide	³Σ^-	C_∞v
262	BeC	Beryllium Carbide
263	CaC	Calcium monocarbide
264	BC	boron monocarbide	⁴Σ^-	C_∞v
265	AlC	Aluminum carbide	⁴Σ	C_∞v
266	BSi	Boron silicide	⁴Σ	C_∞v
267	BSi	Boron silicide	²Σ	C_∞v
268	C₂	Carbon diatomic	¹Σ_g⁺	D_∞h
269	C₂	Carbon diatomic	³Σ_g^-
270	C₂⁺	carbon diatomic cation	⁴Σ_g	D_∞h
271	SiC	silicon monocarbide	³Σ	C_∞v
272	SiC	silicon monocarbide	¹Σ	C_∞v
273	GeC	Germanium monocarbide	¹Σ	C_∞v
274	GeC	Germanium monocarbide
275	SiGe	Silicon Germanium
276	Ge₂	Germanium diatomic	³Σ_g	D_∞h
277	Ge₂	Germanium diatomic	¹Σ_G	D_∞h
278	C₂H	Ethynyl radical	²Σ	C_∞v
279	C₂H^-	Ethynyl anion	¹Σ	C_∞v
280	C₂H₂	Acetylene	¹Σ_g	D_∞h
281	C₂H₂⁺	acetylene cation	²Π_u	D_∞h
282	C₂H₂⁺	acetylene cation
283	CCH₂	vinylidene	³B₂	C_2v
284	H₂CC^-	vinylidene anion
285	HCCH^-	acetylene anion
286	HCCH^-	acetylene anion
287	Si₂H₂	disilyne
288	Si₂H₂	disilyne
289	Si₂H₂	disilyne
290	Si₂H₂	disilyne
291	CH₃Li	methyl lithium	¹A₁	C_3v
292	CH₂BH	methyleneborane	¹A₁	C_2v
293	C₂H₃	vinyl	²A^'	C_s
294	C₂H₃^-	vinyl anion	¹A^'	C_s
295	C₂H₃⁺	vinyl cation	¹A₁	C2V bridging H
296	C₂H₃⁺	vinyl cation	¹A₁	C2V HCCH2
297	C₂H₄	Ethylene	¹A_g	D_2h
298	C₂H₄^-	Ethylene anion	²A_g	C_2h
299	C₂H₄⁺	Ethylene cation	²B₃	D₂
300	Si₂H₄	Disilene
301	Si₂H₄	Disilene
302	Si₂H₄	Disilene
303	CH₃BH₂	methylborane	¹A^'	C_s
304	C₂H₅	Ethyl radical	²A^'	C_s
305	C₂H₅^-	Ethyl anion	¹A^'	C_s
306	C₂H₆	Ethane	¹A_1g	D_3d
307	C₂H₆	Ethane	¹A₁^'	D_3h
308	C₂H₆⁺	ethane cation	²B_g	C_2h
309	C₂H₆⁺	ethane cation	²A_g	C_i
310	Si₂H₆	disilane	¹E_u	D_3d
311	GeH₃CH₃	methyl germane	¹A₁	C_3v
312	C₂H₇⁺	Ethane, protonated	¹A	C₂
313	C₂H₇⁺	Ethane, protonated	¹A_1g	D_3d
314	LiN	Lithium Nitride	³Σ	C_∞v
315	LiP	Lithium monophosphide
316	LiP	Lithium monophosphide
317	BeN	Beryllium mononitride	⁴Σ	C_∞v
318	BeN	Beryllium mononitride	²Π	C_∞v
319	BeN⁺	Beryllium mononitride cation	³Σ	C_∞v
320	BeN⁺	Beryllium mononitride cation	¹Σ	C_∞v
321	MgN	Magnesium Nitride
322	MgN	Magnesium Nitride
323	BP	Boron monophosphide	³Π	C_∞v
324	BP	Boron monophosphide	¹Σ	C_∞v
325	AlP	Aluminum monophosphide	³Σ	C_∞v
326	AlP	Aluminum monophosphide	³Π	C_∞v
327	AlP	Aluminum monophosphide	¹Σ	C_∞v
328	GaN	Gallium mononitride	³Π	C_∞v
329	GaN	Gallium mononitride	¹Σ	C_∞v
330	GaP	Gallium monophosphide	³Σ	C_∞v
331	GaP	Gallium monophosphide	¹Σ	C_∞v
332	GaAs	Gallium arsenide	³Π
333	GaAs	Gallium arsenide	¹Σ
334	BN	boron nitride	³Π	C_∞v
335	BN	boron nitride	¹Σ	C_∞v
336	CN	Cyano radical	²Σ	C_∞v
337	CN^-	cyanide anion	¹Σ	C_∞v
338	SiP	Silicon monophosphide	²Π	C_∞v
339	N₂	Nitrogen diatomic	¹Σ_g	D_∞h
340	N₂	Nitrogen diatomic
341	N₂^-	nitrogen diatomic anion	²Π_g	D_∞h
342	N₂⁺	diatomic nitrogen cation	²Σ_g	D_∞h
343	PN	Phosphorus mononitride	¹Σ	C_∞v
344	P₂	Phosphorus diatomic	¹Σ_g	D_∞h
345	AsN	Arsenic mononitride	¹Σ	C_∞v
346	AsP	Arsenic monophosphide	¹Σ	C_∞v
347	HCN	Hydrogen cyanide	¹Σ	C_∞v
348	HCN⁺	hydrogen cyanide cation	²Π	C_∞v
349	HNC⁺	hydrogen isocyanide cation
350	HCP⁺	Phosphaethyne cation
351	NNH⁺	Dinitrogen monohydride cation	¹Σ	C_∞v
352	LiNH₂	lithium amide
353	HBNH	Boranimine	¹Σ	C_∞v
354	CNH₂	Aminomethylidyne radical	²B₂	C_2v
355	H₂CN	Dihydrogen cyanide radical	²B₂	C_2v
356	HCNH	methyleneazane	²A^'	CS cis
357	HCNH	methyleneazane	²A^'	CS trans
358	H₂NN	Isodiazene
359	N₂H₂	(E)-diazene	¹A_g	C_2h
360	N₂H₂	(Z)-Diazene	¹A₁	C_2v
361	N₂H₂⁺	trans-diazene cation	²A_G	C_2h
362	CH₂NH	Methanimine	¹A^'	C_s
363	CH₂NH⁺	Methanimine cation
364	CHNH₂	aminomethylene
365	CHNH₂⁺	Aminocarbene cation
366	CH₂PH	Phosphaethene	¹A^'	C_s
367	BH₂NH₂	Boranamine
368	CH₂NH₂⁺	methyleneamine cation	¹A₁	C_2v
369	N₂H₄	Hydrazine	¹A	C₂
370	N₂H₄⁺	hydrazine cation	²A_G	C_2h
371	CH₃NH₂	methyl amine	¹A^'	C_s
372	CH₃NH₂⁺	methyl amine cation	²A^'	C_s
373	SiH₃NH₂	Silane, amino
374	N₂H₅⁺	protonated hydrazine	¹A^'	C_s
375	BH₃PH₃	borane phosphine
376	BH₃NH₃	borane ammonia	¹A₁	C_3v
377	CH₃NH₃	methyl ammonium radical	²A₁	C_3v
378	CH₃PH₃⁺	methyl phosphine, protonated	¹A₁	C_3v
379	NH₃NH₃	Ammonia Dimer	¹A_g	C_2h
380	NH₃NH₃	Ammonia Dimer	¹A^'	C_s
381	N₂H₇⁺	ammonia ammonium dimer
382	LiO	lithium oxide	²Σ	C_∞v
383	LiS	Lithium monosulfide	²Π	C_∞v
384	LiS⁺	Lithium sulfide cation	³Σ	C_∞v
385	NaO	sodium monoxide	²Σ	C_∞v
386	KO	Potassium monoxide	²Σ	C_∞v
387	KO⁺	Potassium monoxide cation	³Σ	C_∞v
388	NaS	Sodium sulfide	²Π	C_∞v
389	LiSe	Lithium monoselenide
390	BeO	beryllium oxide	¹Σ	C_∞v
391	BeO⁺	Beryllium monoxide cation	²Π	C_∞v
392	CaO	Calcium monoxide	¹Σ	C_∞v
393	CaS	Calcium sulfide	¹Σ	C_∞v
394	BO	boron monoxide	²Σ	C_∞v
395	ScO	Scandium monoxide	²Σ	C_∞v
396	GaO	Gallium monoxide	²Σ	C_∞v
397	GaS	Gallium monosulfide
398	CO	Carbon monoxide	¹Σ	C_∞v
399	CO	Carbon monoxide	³Π	C_∞v
400	CO^-	carbon monoxide anion	²Π	C_∞v
401	CO⁺	carbon monoxide cation	²Σ	C_∞v
402	SiO	Silicon monoxide	¹Σ	C_∞v
403	SiS	silicon monosulfide	¹Σ	C_∞v
404	TiO	Titanium monoxide	³Δ	C_∞v
405	CSe	Carbon monoselenide	¹Σ	C_∞v
406	GeO	Germanium monoxide	¹Σ	C_∞v
407	GeO⁺	Germanium monoxide cation	²Σ	C_∞v
408	GeS	Germanium monosulfide	¹Σ	C_∞v
409	SiSe	Silicon Monoselenide
410	SiSe⁺	Silicon Monoselenide cation
411	GeSe	Germanium monoselenide
412	NO	Nitric oxide	²Π	C_∞v
413	NO^-	nitric oxide anion	³Σ	C_∞v
414	NO⁺	nitric oxide cation	¹Σ	C_∞v
415	NS	Mononitrogen monosulfide	²Π	C_∞v
416	NS^-	nitrogen sulfide anion	³Σ	C_∞v
417	PO	Phosphorus monoxide	²Π	C_∞v
418	PS	phosphorus sulfide	²Σ	C_∞v
419	VO	Vanadium monoxide	⁴Σ^-
420	NSe	Nitrogen monoselenide	²Π	C_∞v
421	AsS	Arsenic monosulfide	²Π	C_∞v
422	PSe	Phosphorus monoselenide	²Π	C_∞v
423	AsSe	Arsenic monoselenide	²Π	C_∞v
424	O₂	Oxygen diatomic	³Σ_g	D_∞h
425	O₂	Oxygen diatomic	¹Δ_g	D_∞h
426	O₂^-	oxygen diatomic anion	²Π	D_∞h
427	O₂^--	dioxygen dianion
428	O₂⁺	diatomic oxygen cation	²Π_g	D_∞h
429	SO	Sulfur monoxide	³Σ	C_∞v
430	SO	Sulfur monoxide	¹Σ	C_∞v
431	SO⁺	sulfur monoxide cation	²Π	C_∞v
432	S₂	Sulfur diatomic	³Σ_g	D_∞h
433	SeO	Selenium monoxide	³Σ	C_∞v
434	TeO	Tellurium monoxide
435	Se₂	Selenium diatomic	³Σ_g	D_∞h
436	Te₂	Tellurium diatomic
437	LiOH	lithium hydroxide	¹Σ	C_∞v
438	KOH	Potassium hydroxide	¹Σ	C_∞v
439	BeOH	beryllium monohydroxide	²A^'	C_s
440	BeOH	beryllium monohydroxide	²Σ	C_∞v
441	HBO	Boron hydride oxide	¹Σ	C_∞v
442	HBS	hydrogen boron sulfide	¹Σ	C_∞v
443	COH	Hydroxymethylidyne
444	COH⁺	Carbon Monoxide, protonated	¹Σ	C_∞v
445	HCO	Formyl radical	²A^'	C_s
446	HCO^-	formyl anion	¹A^'	C_s
447	HCO⁺	Formyl cation	¹Σ	C_∞v
448	HNO	Nitrosyl hydride	¹A^'	C_s
449	HNO⁺	Nitrosyl hydride cation	²A^'	C_s
450	NOH	Hydroxyimidogen	³A^"	C_s
451	NOH⁺	O-protonated nitric oxide	²A^'	C_s
452	HNS^-	Sulfur imide anion	²A	C_s
453	HO₂	Hydroperoxy radical	²A^"	C_s
454	HO₂⁺	Hydroperoxy cation	³A^"	C_s
455	HSO⁺	Sulfur Monoxide, S-protonated
456	SOH	Sulfur Hydroxide
457	SOH⁺	Sulfur Monoxide, protonated
458	HS₂	Thiosulfeno radical	²A^"	C_s
459	H₂CO	Formaldehyde	¹A₁	C_2v
460	H₂CO^-	formaldehyde anion	²A^'	C_s
461	H₂CO^-	formaldehyde anion
462	H₂CO⁺	formaldehyde cation	²B₂	C_2v
463	HOCH	hydroxycarbene	¹A^'	CS trans
464	HOCH	hydroxycarbene	¹A^'	CS cis
465	H₂CS	Thioformaldehyde	¹A₁	C_2v
466	H₂CS^-	thioformaldehyde anion
467	H₂CS^-	thioformaldehyde anion
468	H₂CS⁺	thioformaldehyde cation	²B₂	C_2v
469	H₂CSe	Selenoformaldehyde
470	H₂NO	nitroxide	²B₁	C_2v
471	H₂NO	nitroxide	²A^'	C_s
472	H₂O₂	Hydrogen peroxide	¹A	C₂
473	H₂O₂	Hydrogen peroxide	¹A_g	C_2h
474	H₂O₂⁺	Hydrogen peroxide cation	²A₁	C_2v
475	H₂OO	water oxide
476	HOSH	hydrogen thioperoxide
477	H₂S₂	Disulfane	¹A	C₂
478	H₂S₂⁺	hydrogen disulfide cation	²B_g	C_2h
479	H₂Se₂	hydrogen diselenide
480	CH₂OH	Hydroxymethyl radical	²A	C₁
481	CH₂OH⁺	hydroxymethyl cation	¹A^'	C_s
482	CH₃O^-	methoxy anion	¹A₁	C_3v
483	CH₃O⁺	Methoxy cation	³A₁	C_3v
484	H₂CSH⁺	Thioformaldehyde, protonated	¹A^'	C_s
485	NH₂OH	hydroxylamine	¹A^'	C_s
486	NH₂OH⁺	Hydroxylamine cation
487	NH₃O	Ammonia Oxide	¹A₁	C_3v
488	H₂POH	Phosphinous acid	¹A₁^'	CS trans
489	H₂POH	Phosphinous acid	¹A₁^'	CS cis
490	H₃PO	Phosphine oxide	¹A₁	C_3v
491	NH₂SH	Thiohydroxylamine
492	NH₂SH	Thiohydroxylamine
493	NH₃S	sulfidoazane
494	H₃O₂⁺	hydrogen peroxide, protonated	¹A^'	C_s
495	CH₃OH	Methyl alcohol	¹A^'	C_s
496	CH₃OH^-	Methyl alcohol anion	²A^'	C_s
497	CH₃OH^-	Methyl alcohol anion	²A^'	CS eclipsed
498	CH₃OH⁺	Methyl alcohol cation	²A^"	C_s
499	CH₃OH⁺	Methyl alcohol cation	²A	C₁
500	CH₃SH	Methanethiol	¹A^'	C_s

count

Species

Name

State

Conformation

Hydrogen atom

¹S

K_h

H^-

Hydrogen atom anion

²S

K_h

H₂

Hydrogen diatomic

¹Σ_g

D_∞h

H₂^-

hydrogen diatomic anion

²Σ_u⁺

D_∞h

H₂⁺

Hydrogen cation

²Σ_g⁺

D_∞h

Helium atom

¹S

K_h

Helium atom

He⁺

Helium atom cation

²S

K_h

HeH⁺

Helium hydride cation

¹Σ

C_∞v

He₂⁺

helium diatomic cation

²Σ_u

D_∞h

Lithium atom

²S

K_h

Li^-

Lithium atom anion

¹S

K_h

Li⁺

Lithium atom cation

¹S

K_h

Sodium atom

²S

K_h

Na⁺

Sodium atom cation

¹S

K_h

Potassium atom

²S

K_h

LiH

Lithium Hydride

¹Σ

C_∞v

LiH⁺

lithium hydride cation

²Σ

C_∞v

NaH

sodium hydride

¹Σ

C_∞v

NaH⁺

sodium hydride cation

²Σ

C_∞v

Potassium hydride

¹Σ

C_∞v

KH⁺

Potassium hydrogen cation

²Σ

C_∞v

Beryllium atom

¹S

K_h

Be⁺

Beryllium atom cation

²S

K_h

Magnesium atom

¹S

K_h

Mg⁺

Magnesium atom cation

²S

K_h

BeH

beryllium monohydride

²Σ

C_∞v

MgH

magnesium monohydride

²Σ

C_∞v

CaH

Calcium monohydride

²Σ

C_∞v

CaH⁺

Calcium monohydride cation

²Σ

C_∞v

TiH

Titanium monohydride

⁴Φ

C_∞v

ZnH⁺

Zinc, protonated

BeH₂

beryllium dihydride

¹Σ_g

D_∞h

BeH₂⁺

Beryllium dihydride cation

²Σ

C_∞v

BeH₂⁺

Beryllium dihydride cation

²Σ_u

D_∞h

BeH₂⁺

Beryllium dihydride cation

MgH₂

magnesium dihydride

¹Σ_g

D_∞h

Boron atom

²P

K_h

Boron atom

⁴P

K_h

B⁺

Boron atom cation

¹S

K_h

Aluminum atom

²P

K_h

Al^-

Aluminum atom anion

³P

K_h

Al⁺

Aluminum atom cation

¹S

K_h

Scandium atom

²D

K_h

Sc⁺

Scandium cation

³D

K_h

Gallium atom

²P

Ga^-

Gallium atom anion

³P

O_h

Ga⁺

Gallium atom cation

¹S

Boron monohydride

¹Σ

C_∞v

Boron monohydride

³Π

C_∞v

BH^-

boron monohydride anion

⁴Σ

C_∞v

ScH

Scandium monohydride

¹Σ

C_∞v

ScH⁺

Scandium monohydride cation

²Σ

C_∞v

GaH

Gallium monohydride

¹Σ

C_∞v

GaH⁺

Gallium monohydride cation

²Σ

C_∞v

BH₂^-

boron dihydride anion

³B₁

C_2v

BH₂^-

boron dihydride anion

¹A₁

C_2v

BH₂⁺

Boron dihydride cation

¹Σ_g

D_∞h

BH₃

boron trihydride

¹A₁^'

D_3h

BH₃⁺

boron trihydride cation

²B₂

C_2v

BH₃⁺

boron trihydride cation

C_2v

AlH₃

aluminum trihydride

¹A₁^'

D_3h

AlH₃^-

aluminum trihydride anion

C_3v

ScH₃

Scandium trihydride

¹A₁^'

D_3h

ScH₃

Scandium trihydride

¹A₁

C_3v

GaH₃

Gallium trihydride

¹A₁^'

D_3h

BH₄

borohydride

²B₂

C_2v

BH₄^-

borohydride anion

¹A₁

T_d

Carbon atom

³P₀

K_h

Carbon atom

³P₁

K_h

C^-

Carbon atom anion

²D

K_h

C⁺

Carbon atom cation

²P

K_h

Silicon atom

³P

K_h

Silicon atom

¹S

K_h

Si^-

Silicon atom anion

⁴S

K_h

Si⁺

Silicon atom cation

²P

K_h

Germanium atom

³P

K_h

Ge^-

Germanium anion

⁴S

K_h

Ge⁺

Germanium cation

²P

K_h

Tin atom

Sn⁺

Tin cation

Methylidyne

²Π_1/2

C_∞v

SiH

Silylidyne

²Π

C_∞v

SiH^-

silicon monohydride anion

³Σ

C_∞v

SiH⁺

silicon monohydride cation

¹Σ

C_∞v

GeH

germylidene

²Π

C_∞v

GeH⁺

Germaniun monohyrdide cation

¹Σ

C_∞v

CH₂

Methylene

³B₁

C_2v

CH₂

Methylene

³Σ_G

D_∞h

CH₂

Methylene

¹A₁

C_2v

CH₂^-

methylene anion

²B₁

C_2v

CH₂⁺

methylene cation

²A₁

C_2v

CH₂⁺

methylene cation

²Π

D_∞h

SiH₂

silicon dihydride

¹A₁

C_2v

SiH₂

silicon dihydride

³B₁

C_2v

GeH₂

germylene

¹A₁

C_2v

GeH₂^-

germylene anion

²B₁

C_2v

CH₃

Methyl radical

²A₁

D_3h

CH₃^-

methyl anion

¹A₁

C_3v

100

CH₃⁺

methyl cation

¹A₁^'

D_3h

101

SiH₃

Silyl radical

²A₁

C_3v

102

SiH₃⁺

Silyl cation

¹A₁^'

D_3h

103

GeH₃

Germyl radical

²A₁

C_3v

104

GeH₃⁺

germyl cation

¹A₁^'

D_3h

105

CD₄

methane-d4

¹A₁

T_d

106

CH₂D₂

methane-d2

¹A₁

C_2v

107

CH₃D

methane-d

¹A₁

C_3v

108

CH₄

Methane

¹A₁

T_d

109

CH₄^-

Methane anion

²A₁

T_d

110

CH₄^-

Methane anion

²A₁

C_3v

111

CHD₃

methane-d3

¹A₁

C_3v

112

SiH₂D₂

silane-d2

113

SiH₄

Silane

¹A₁

T_d

114

GeH₄

Germane

¹A₁

T_d

115

SnH₄

Stannane

116

SiH₅⁺

Silane, protonated

117

Nitrogen atom

⁴S

K_h

118

Nitrogen atom

²D

K_h

119

N⁺

Nitrogen atom cation

³P

K_h

120

Phosphorus atom

⁴S

K_h

121

Vanadium atom

⁴F

K_h

122

V⁺

Vanadium atom cation

⁵D

K_h

123

Arsenic atomic

⁴S

K_h

124

As^-

Arsenic anion

³P

K_h

125

As⁺

Arsenic cation

³P

K_h

126

Antimony atom

127

phosphorus monohydride

³Σ^-

C_∞v

128

AsH

Arsenic monohydride

³Σ

C_∞v

129

AsH

Arsenic monohydride

¹Σ

C_∞v

130

AsH⁺

Arsenic monohydride cation

²Π

C_∞v

131

SbH

Antimony monohydride

132

NH₂

Amino radical

²B₁

C_2v

133

NH₂⁺

Amino cation

³B₁

C_2v

134

NH₂⁺

Amino cation

¹A₁

C_2v

135

AsH₂⁺

Arsenic dihydride cation

¹A₁

C_2v

136

NH₃

Ammonia

¹A₁

C_3v

137

NH₃^-

Ammonia anion

²A₁

C_3v

138

NH₃⁺

ammonia cation

²A₂^"

D_3h

139

PH₃

Phosphine

¹A₁

C_3v

140

PH₃⁺

Phosphine cation

²A₁

C_3v

141

AsH₃

Arsine

¹A₁

C_3v

142

AsH₃⁺

Arsine cation

²A₁

C_3v

143

SbH₃

Stibine

144

AsH₄⁺

Arsonium

145

NH₄

Ammonium radical

146

NH₄⁺

ammonium cation

¹A₁

T_d

147

PH₄

Phosphoranyl radical

148

PH₄⁺

phosphonium cation

149

Oxygen atom

³S

K_h

150

O⁺

Oxygen atom cation

⁴S

K_h

151

Sulfur atom

³P

K_h

152

Sulfur atom

153

S^-

Sulfur atom anion

²P

K_h

154

S⁺

Sulfur atom cation

⁴S

K_h

155

Selenium atom

³P

K_h

156

Se^-

Selenium atom anion

²P

K_h

157

Se⁺

Selenium atom cation

⁴S

K_h

158

Tellurium atom

159

Te⁺

Tellurium atom cation

160

Hydroxyl radical

²Π

C_∞v

161

OH^-

hydroxide anion

¹Σ

C_∞v

162

OH⁺

hydoxyl cation

³Σ

C_∞v

163

Mercapto radical

²Π

C_∞v

164

HS^-

mercapto anion

¹Σ

C_∞v

165

HS⁺

sulfur monohydride cation

³Σ

C_∞v

166

CrH

Chromium hydride

⁶Σ

C_∞v

167

CrH⁺

Chromium hydride cation

⁵Σ

C_∞v

168

HSe

Selenium monohydride

²Π

C_∞v

169

HSe^-

selenium monohydride anion

¹Σ

C_∞v

170

HSe⁺

selenium monohydride cation

³Σ

C_∞v

171

TeH

Telluryl radical

172

H₂O

Water

¹A₁

C_2v

173

H₂O^-

water anion

²A₁

C_2v

174

H₂O^-

water anion

²A^'

C_s

175

H₂O⁺

water cation

²B₁

C_2v

176

HDO

Water-d1

¹A₁

C_2v

177

H₂S

Hydrogen sulfide

¹A₁

C_2v

178

H₂S^-

Hydrogen sulfide anion

²A^'

C_s

179

H₂S⁺

Hydrogen sulfide cation

²B₁

C_2v

180

H₂Se

Hydrogen selenide

¹A₁

C_2v

181

H₂Se⁺

Hydrogen selenide cation

²B₁

C_2v

182

H₂Te

Hydrogen Telluride

183

H₃O⁺

hydronium cation

¹A₁

C_3v

184

H₃S⁺

Sulfonium cation

¹A₁

C_3v

185

H₃Se⁺

Hydrogen Selenide, protonated

¹A₁

C_3v

186

Fluorine atom

²P

K_h

187

F^-

Fluorine atom anion

¹S

K_h

188

F⁺

Fluorine atom cation

³S

K_h

189

F⁺

Fluorine atom cation

¹D

K_h

190

Chlorine atom

²P

K_h

191

Cl^-

Chlorine atom anion

¹S

K_h

192

Cl⁺

Chlorine atom cation

³P

K_h

193

Cl⁺

Chlorine atom cation

¹D

K_h

194

Bromine atom

²P

K_h

195

Br^-

Bromine atom anion

¹S

K_h

196

Br⁺

Bromine atom cation

³P

K_h

197

Hydrogen fluoride

¹Σ

C_∞v

198

HF^-

hydrogen fluoride anion

²Σ

C_∞v

199

HF⁺

hydrogen fluoride cation

²Π

C_∞v

200

HCl

Hydrogen chloride

¹Σ

C_∞v

201

HCl^-

hydrogen chloride anion

²Σ

C_∞v

202

HCl⁺

hydrogen chloride cation

²Π

C_∞v

203

HBr

hydrogen bromide

¹Σ

C_∞v

204

HBr^-

hydrogen bromide anion

²Σ

C_∞v

205

HBr⁺

hydrogen bromide cation

²Π

C_∞v

206

H₂Cl⁺

dihydrogen monochloride cation

¹A₁

C_2v

207

H₂Br⁺

protonated hydrogen bromide

²A₁

C_2v

208

Neon atom

¹S

K_h

209

Neon atom

210

Ne⁺

Neon atom cation

²P

K_h

211

Argon atom

¹S

K_h

212

Krypton atom

¹S

K_h

213

Kr⁺

Krypton cation

²P

K_h

214

Xenon atom

¹S

K_h

215

HeLi⁺

Helium Lithium cation

216

NeH

neon hydrogen

²Σ

C_∞v

217

ArH⁺

Argon hydride cation

¹Σ

C_∞v

218

KrH⁺

Protonated Krypton

¹Σ

C_∞v

219

XeH⁺

Xenon, protonated

¹Σ

C_∞v

220

H₂Ar

H2 Ar dimer

¹Σ

C_∞v

221

Li₂

Lithium diatomic

¹Σ_g

D_∞v

222

NaLi

lithium sodium

¹Σ

C_∞v

223

LiK

Lithium Potassium

¹Σ

C_∞v

224

Na₂

Sodium diatomic

¹Σ_g

D_∞h

225

Na₂^-

sodium diatomic anion

²Σ_u

D_∞h

226

Na₂⁺

sodium diatomic cation

²Σ_g

D_∞h

227

NaK

Sodium Potassium

¹Σ

C_∞v

228

NaK⁺

Sodium Potassium diatomic cation

229

K₂

Potassium diatomic

¹Σ_g

D_∞h

230

LiBe

Lithium Beryllium

²Σ

C_∞v

231

LiMg

Lithium magnesium

²Σ

C_∞v

232

NaBe

Sodium Beryllium

²Σ

C_∞v

233

NaMg

Sodium Magnesium

²Σ

C_∞v

234

Be₂

Beryllium diatomic

¹Σ_g

D_∞h

235

Be₂

Beryllium diatomic

³Π_g

D_∞h

236

BeMg

Beryllium Magnesium

¹Σ

C_∞v

237

Mg₂

Magnesium diatomic

¹Σ_g

D_∞h

238

Ca₂

Calcium diatomic

¹Σ_G

D_∞h

239

LiB

Lithium boride

³Π

C_∞v

240

LiAl

Lithium Aluminum

241

NaAl

Sodium aluminum

¹Σ

C_∞v

242

BeB

Beryllium monoboride

²Π

C_∞v

243

B₂

Boron diatomic

³Σ_g

D_∞h

244

B₂

Boron diatomic

¹Σ_g

D_∞h

245

B₂

Boron diatomic

⁵Σ_u

D_∞h

246

B₂⁺

Boron diatomic cation

²Π

D_∞h

247

BAl

Boron Aluminum

³Σ

C_∞v

248

BGa

Boron Gallium

³Σ

C_∞v

249

AlGa

Aluminum Gallium

³Σ

C_∞v

250

AlGa

Aluminum Gallium

¹Σ

C_∞v

251

Ga₂

Gallium diatomic

³P_iu

252

HBBH

Diborane(2)

³Σ_G

D_∞h

253

LiBH₄

Lithium borohydride

¹A₁

C_3v

254

B₂H₄

Diborane(4) D2d

¹A₁

D_2d

255

HBHHBH

Diborane(4) C2V

¹A₁

C_2v

256

B₂H₆

Diborane

¹A_g

D_2h

257

B₂H₆⁺

Diborane cation

258

Al₂H₆

dialane

¹A_G

D_2h

259

Ga₂H₆

digallane

¹A_G

D_2h

260

LiC

Lithium Carbide

⁴Σ

C_∞v

261

BeC

Beryllium Carbide

³Σ^-

C_∞v

262

BeC

Beryllium Carbide

263

CaC

Calcium monocarbide

264

boron monocarbide

⁴Σ^-

C_∞v

265

AlC

Aluminum carbide

⁴Σ

C_∞v

266

BSi

Boron silicide

⁴Σ

C_∞v

267

BSi

Boron silicide

²Σ

C_∞v

268

C₂

Carbon diatomic

¹Σ_g⁺

D_∞h

269

C₂

Carbon diatomic

³Σ_g^-

270

C₂⁺

carbon diatomic cation

⁴Σ_g

D_∞h

271

SiC

silicon monocarbide

³Σ

C_∞v

272

SiC

silicon monocarbide

¹Σ

C_∞v

273

GeC

Germanium monocarbide

¹Σ

C_∞v

274

GeC

Germanium monocarbide

275

SiGe

Silicon Germanium

276

Ge₂

Germanium diatomic

³Σ_g

D_∞h

277

Ge₂

Germanium diatomic

¹Σ_G

D_∞h

278

C₂H

Ethynyl radical

²Σ

C_∞v

279

C₂H^-

Ethynyl anion

¹Σ

C_∞v

280

C₂H₂

Acetylene

¹Σ_g

D_∞h

281

C₂H₂⁺

acetylene cation

²Π_u

D_∞h

282

C₂H₂⁺

acetylene cation

283

CCH₂

vinylidene

³B₂

C_2v

284

H₂CC^-

vinylidene anion

285

HCCH^-

acetylene anion

286

HCCH^-

acetylene anion

287

Si₂H₂

disilyne

288

Si₂H₂

disilyne

289

Si₂H₂

disilyne

290

Si₂H₂

disilyne

291

CH₃Li

methyl lithium

¹A₁

C_3v

292

CH₂BH

methyleneborane

¹A₁

C_2v

293

C₂H₃

vinyl

²A^'

C_s

294

C₂H₃^-

vinyl anion

¹A^'

C_s

295

C₂H₃⁺

vinyl cation

¹A₁

C2V bridging H

296

C₂H₃⁺

vinyl cation

¹A₁

C2V HCCH2

297

C₂H₄

Ethylene

¹A_g

D_2h

298

C₂H₄^-

Ethylene anion

²A_g

C_2h

299

C₂H₄⁺

Ethylene cation

²B₃

D₂

300

Si₂H₄

Disilene

301

Si₂H₄

Disilene

302

Si₂H₄

Disilene

303

CH₃BH₂

methylborane

¹A^'

C_s

304

C₂H₅

Ethyl radical

²A^'

C_s

305

C₂H₅^-

Ethyl anion

¹A^'

C_s

306

C₂H₆

Ethane

¹A_1g

D_3d

307

C₂H₆

Ethane

¹A₁^'

D_3h

308

C₂H₆⁺

ethane cation

²B_g

C_2h

309

C₂H₆⁺

ethane cation

²A_g

C_i

310

Si₂H₆

disilane

¹E_u

D_3d

311

GeH₃CH₃

methyl germane

¹A₁

C_3v

312

C₂H₇⁺

Ethane, protonated

¹A

C₂

313

C₂H₇⁺

Ethane, protonated

¹A_1g

D_3d

314

LiN

Lithium Nitride

³Σ

C_∞v

315

LiP

Lithium monophosphide

316

LiP

Lithium monophosphide

317

BeN

Beryllium mononitride

⁴Σ

C_∞v

318

BeN

Beryllium mononitride

²Π

C_∞v

319

BeN⁺

Beryllium mononitride cation

³Σ

C_∞v

320

BeN⁺

Beryllium mononitride cation

¹Σ

C_∞v

321

MgN

Magnesium Nitride

322

MgN

Magnesium Nitride

323

Boron monophosphide

³Π

C_∞v

324

Boron monophosphide

¹Σ

C_∞v

325

AlP

Aluminum monophosphide

³Σ

C_∞v

326

AlP

Aluminum monophosphide

³Π

C_∞v

327

AlP

Aluminum monophosphide

¹Σ

C_∞v

328

GaN

Gallium mononitride

³Π

C_∞v

329

GaN

Gallium mononitride

¹Σ

C_∞v

330

GaP

Gallium monophosphide

³Σ

C_∞v

331

GaP

Gallium monophosphide

¹Σ

C_∞v

332

GaAs

Gallium arsenide

³Π

333

GaAs

Gallium arsenide

¹Σ

334

boron nitride

³Π

C_∞v

335

boron nitride

¹Σ

C_∞v

336

Cyano radical

²Σ

C_∞v

337

CN^-

cyanide anion

¹Σ

C_∞v

338

SiP

Silicon monophosphide

²Π

C_∞v

339

N₂

Nitrogen diatomic

¹Σ_g

D_∞h

340

N₂

Nitrogen diatomic

341

N₂^-

nitrogen diatomic anion

²Π_g

D_∞h

342

N₂⁺

diatomic nitrogen cation

²Σ_g

D_∞h

343

Phosphorus mononitride

¹Σ

C_∞v

344

P₂

Phosphorus diatomic

¹Σ_g

D_∞h

345

AsN

Arsenic mononitride

¹Σ

C_∞v

346

AsP

Arsenic monophosphide

¹Σ

C_∞v

347

HCN

Hydrogen cyanide

¹Σ

C_∞v

348

HCN⁺

hydrogen cyanide cation

²Π

C_∞v

349

HNC⁺

hydrogen isocyanide cation

350

HCP⁺

Phosphaethyne cation

351

NNH⁺

Dinitrogen monohydride cation

¹Σ

C_∞v

352

LiNH₂

lithium amide

353

HBNH

Boranimine

¹Σ

C_∞v

354

CNH₂

Aminomethylidyne radical

²B₂

C_2v

355

H₂CN

Dihydrogen cyanide radical

²B₂

C_2v

356

HCNH

methyleneazane

²A^'

CS cis

357

HCNH

methyleneazane

²A^'

CS trans

358

H₂NN

Isodiazene

359

N₂H₂

(E)-diazene

¹A_g

C_2h

360

N₂H₂

(Z)-Diazene

¹A₁

C_2v

361

N₂H₂⁺

trans-diazene cation

²A_G

C_2h

362

CH₂NH

Methanimine

¹A^'

C_s

363

CH₂NH⁺

Methanimine cation

364

CHNH₂

aminomethylene

365

CHNH₂⁺

Aminocarbene cation

366

CH₂PH

Phosphaethene

¹A^'

C_s

367

BH₂NH₂

Boranamine

368

CH₂NH₂⁺

methyleneamine cation

¹A₁

C_2v

369

N₂H₄

Hydrazine

¹A

C₂

370

N₂H₄⁺

hydrazine cation

²A_G

C_2h

371

CH₃NH₂

methyl amine

¹A^'

C_s

372

CH₃NH₂⁺

methyl amine cation

²A^'

C_s

373

SiH₃NH₂

Silane, amino

374

N₂H₅⁺

protonated hydrazine

¹A^'

C_s

375

BH₃PH₃

borane phosphine

376

BH₃NH₃

borane ammonia

¹A₁

C_3v

377

CH₃NH₃

methyl ammonium radical

²A₁

C_3v

378

CH₃PH₃⁺

methyl phosphine, protonated

¹A₁

C_3v

379

NH₃NH₃

Ammonia Dimer

¹A_g

C_2h

380

NH₃NH₃

Ammonia Dimer

¹A^'

C_s

381

N₂H₇⁺

ammonia ammonium dimer

382

LiO

lithium oxide

²Σ

C_∞v

383

LiS

Lithium monosulfide

²Π

C_∞v

384

LiS⁺

Lithium sulfide cation

³Σ

C_∞v

385

NaO

sodium monoxide

²Σ

C_∞v

386

Potassium monoxide

²Σ

C_∞v

387

KO⁺

Potassium monoxide cation

³Σ

C_∞v

388

NaS

Sodium sulfide

²Π

C_∞v

389

LiSe

Lithium monoselenide

390

BeO

beryllium oxide

¹Σ

C_∞v

391

BeO⁺

Beryllium monoxide cation

²Π

C_∞v

392

CaO

Calcium monoxide

¹Σ

C_∞v

393

CaS

Calcium sulfide

¹Σ

C_∞v

394

boron monoxide

²Σ

C_∞v

395

ScO

Scandium monoxide

²Σ

C_∞v

396

GaO

Gallium monoxide

²Σ

C_∞v

397

GaS

Gallium monosulfide

398

Carbon monoxide

¹Σ

C_∞v

399

Carbon monoxide

³Π

C_∞v

400

CO^-

carbon monoxide anion

²Π

C_∞v

401

CO⁺

carbon monoxide cation

²Σ

C_∞v

402

SiO

Silicon monoxide

¹Σ

C_∞v

403

SiS

silicon monosulfide

¹Σ

C_∞v

404

TiO

Titanium monoxide

³Δ

C_∞v

405

CSe

Carbon monoselenide

¹Σ

C_∞v

406

GeO

Germanium monoxide

¹Σ

C_∞v

407

GeO⁺

Germanium monoxide cation

²Σ

C_∞v

408

GeS

Germanium monosulfide

¹Σ

C_∞v

409

SiSe

Silicon Monoselenide

410

SiSe⁺

Silicon Monoselenide cation

411

GeSe

Germanium monoselenide

412

Nitric oxide

²Π

C_∞v

413

NO^-

nitric oxide anion

³Σ

C_∞v

414

NO⁺

nitric oxide cation

¹Σ

C_∞v

415

Mononitrogen monosulfide

²Π

C_∞v

416

NS^-

nitrogen sulfide anion

³Σ

C_∞v

417

Phosphorus monoxide

²Π

C_∞v

418

phosphorus sulfide

²Σ

C_∞v

419

Vanadium monoxide

⁴Σ^-

420

NSe

Nitrogen monoselenide

²Π

C_∞v

421

AsS

Arsenic monosulfide

²Π

C_∞v

422

PSe

Phosphorus monoselenide

²Π

C_∞v

423

AsSe

Arsenic monoselenide

²Π

C_∞v

424

O₂

Oxygen diatomic

³Σ_g

D_∞h

425

O₂

Oxygen diatomic

¹Δ_g

D_∞h

426

O₂^-

oxygen diatomic anion

²Π

D_∞h

427

O₂^--

dioxygen dianion

428

O₂⁺

diatomic oxygen cation

²Π_g

D_∞h

429

Sulfur monoxide

³Σ

C_∞v

430

Sulfur monoxide

¹Σ

C_∞v

431

SO⁺

sulfur monoxide cation

²Π

C_∞v

432

S₂

Sulfur diatomic

³Σ_g

D_∞h

433

SeO

Selenium monoxide

³Σ

C_∞v

434

TeO

Tellurium monoxide

435

Se₂

Selenium diatomic

³Σ_g

D_∞h

436

Te₂

Tellurium diatomic

437

LiOH

lithium hydroxide

¹Σ

C_∞v

438

KOH

Potassium hydroxide

¹Σ

C_∞v

439

BeOH

beryllium monohydroxide

²A^'

C_s

440

BeOH

beryllium monohydroxide

²Σ

C_∞v

441

HBO

Boron hydride oxide

¹Σ

C_∞v

442

HBS

hydrogen boron sulfide

¹Σ

C_∞v

443

COH

Hydroxymethylidyne

444

COH⁺

Carbon Monoxide, protonated

¹Σ

C_∞v

445

HCO

Formyl radical

²A^'

C_s

446

HCO^-

formyl anion

¹A^'

C_s

447

HCO⁺

Formyl cation

¹Σ

C_∞v

448

HNO

Nitrosyl hydride

¹A^'

C_s

449

HNO⁺

Nitrosyl hydride cation

²A^'

C_s

450

NOH

Hydroxyimidogen

³A^"

C_s

451

NOH⁺

O-protonated nitric oxide

²A^'

C_s

452

HNS^-

Sulfur imide anion

²A

C_s

453

HO₂

Hydroperoxy radical

²A^"

C_s

454

HO₂⁺

Hydroperoxy cation

³A^"

C_s

455

HSO⁺

Sulfur Monoxide, S-protonated

456

SOH

Sulfur Hydroxide

457

SOH⁺

Sulfur Monoxide, protonated

458

HS₂

Thiosulfeno radical

²A^"

C_s

459

H₂CO

Formaldehyde

¹A₁

C_2v

460

H₂CO^-

formaldehyde anion

²A^'

C_s

461

H₂CO^-

formaldehyde anion

462

H₂CO⁺

formaldehyde cation

²B₂

C_2v

463

HOCH

hydroxycarbene

¹A^'

CS trans

464

HOCH

hydroxycarbene

¹A^'

CS cis

465

H₂CS

Thioformaldehyde

¹A₁

C_2v

466

H₂CS^-

thioformaldehyde anion

467

H₂CS^-

thioformaldehyde anion

468

H₂CS⁺

thioformaldehyde cation

²B₂

C_2v

469

H₂CSe

Selenoformaldehyde

470

H₂NO

nitroxide

²B₁

C_2v

471

H₂NO

nitroxide

²A^'

C_s

472

H₂O₂

Hydrogen peroxide

¹A

C₂

473

H₂O₂

Hydrogen peroxide

¹A_g

C_2h

474

H₂O₂⁺

Hydrogen peroxide cation

²A₁

C_2v

475

H₂OO

water oxide

476

HOSH

hydrogen thioperoxide

477

H₂S₂

Disulfane

¹A

C₂

478

H₂S₂⁺

hydrogen disulfide cation

²B_g

C_2h

479

H₂Se₂

hydrogen diselenide

480

CH₂OH

Hydroxymethyl radical

²A

C₁

481

CH₂OH⁺

hydroxymethyl cation

¹A^'

C_s

482

CH₃O^-

methoxy anion

¹A₁

C_3v

483

CH₃O⁺

Methoxy cation

³A₁

C_3v

484

H₂CSH⁺

Thioformaldehyde, protonated

¹A^'

C_s

485

NH₂OH

hydroxylamine

¹A^'

C_s

486

NH₂OH⁺

Hydroxylamine cation

487

NH₃O

Ammonia Oxide

¹A₁

C_3v

488

H₂POH

Phosphinous acid

¹A₁^'

CS trans

489

H₂POH

Phosphinous acid

¹A₁^'

CS cis

490

H₃PO

Phosphine oxide

¹A₁

C_3v

491

NH₂SH

Thiohydroxylamine

492

NH₂SH

Thiohydroxylamine

493

NH₃S

sulfidoazane

494

H₃O₂⁺

hydrogen peroxide, protonated

¹A^'

C_s

495

CH₃OH

Methyl alcohol

¹A^'

C_s

496

CH₃OH^-

Methyl alcohol anion

²A^'

C_s

497

CH₃OH^-

Methyl alcohol anion

²A^'

CS eclipsed

498

CH₃OH⁺

Methyl alcohol cation

²A^"

C_s

499

CH₃OH⁺

Methyl alcohol cation

²A

C₁

500

CH₃SH

Methanethiol

¹A^'

C_s

501

CH₃SH⁺

Methanethiol cation

²A^"

C_s

502

SiH₃OH

silanol

503

NH₂OH₂⁺

protonated hydroxylamine

504

NH₃OH⁺

N-protonated hydroxylamine

505

H₂OH₂O

water dimer

¹A^'

C_s

506

CH₃OH₂⁺

Methanol, protonated

¹A^'

C_s

507

CH₃SH₂⁺

protonated methylsulfide

¹A^'

C_s

508

H₅O₂⁺

Dihydroxonium ion

¹A

C₂

509

LiF

lithium fluoride

¹Σ

C_∞v

510

LiCl

lithium chloride

¹Σ

C_∞v

511

NaF

sodium fluoride

¹Σ

C_∞v

512

NaF⁺

sodium fluoride cation

²Σ

C_∞v

513

NaCl

Sodium Chloride

¹Σ

C_∞v

514

LiBr

Lithium Bromide

¹Σ

C_∞v

515

LiI

Lithium Iodide

516

NaI

Sodium Iodide

517

LiF⁺

lithium fluoride cation

²Π

C_∞v

518

BeF^-

Beryllium monofluoride anion

¹Σ

C_∞v

519

MgF⁺

magnesium fluoride cation

¹Σ

C_∞v

520

TiCl

Titanium Monochloride

⁴Σ

C_∞v

521

ZnF

Zinc monofluoride

²Σ

C_∞v

522

CaBr

Calcium monobromide

523

Boron monofluoride

¹Σ

C_∞v

524

AlF

Aluminum monofluoride

¹Σ⁺

C_∞v

525

AlCl

Aluminum monochloride

¹Σ

C_∞v

526

ScF

Scandium monofluoride

¹Σ

C_∞v

527

BBr

Boron monobromide

¹Σ

C_∞v

528

GaF

Gallium monofluoride

¹Σ

C_∞v

529

GaF⁺

Gallium monofluoride cation

²Σ

C_∞v

530

AlBr

Aluminum monobromide

531

GaCl

Gallium monochloride

¹Σ_G

C_∞v

532

GaCl⁺

Gallium monochloride cation

²Σ

C_∞v

533

AlI

Aluminum monoiodide

534

GaBr

Gallium monobromide

535

Fluoromethylidyne

²Π

C_∞v

536

SiF

silicon monofluoride

²Π

C_∞v

537

SiF^-

silicon monofluoride anion

³Σ

C_∞v

538

SiF⁺

silicon monofluoride cation

¹Σ

C_∞v

539

SiCl

Clorosilylidyne

²Π

C_∞v

540

CBr

Carbon monobromide

²Π

C_∞v

541

GeF

Germanium monofluoride

²Π

C_∞v

542

GeF⁺

Germanium monofluoride cation

¹Σ

C_∞v

543

GeCl

Germanium monochloride

²Π

C_∞v

544

GeCl⁺

Germanium monochloride cation

545

SiBr

Silicon monobromide

²Π

C_∞v

546

SiBr⁺

Silicon monobromide cation

547

NCl

nitrogen monochloride

³Σ

C_∞v

548

AsF

Arsenic monofluoride

³Σ

C_∞v

549

AsF

Arsenic monofluoride

¹Δ

C_∞v

550

NBr

nitrogen monobromide

³Σ^-

C_∞v

551

AsCl

Arsenic monochloride

³Σ

C_∞v

552

PBr

Phosphorus monobromide

553

Oxygen monofluoride

²Π

C_∞v

554

ClO

Monochlorine monoxide

²Π

C_∞v

555

ClO⁺

chlorine monoxide cation

³Σ

C_∞v

556

Monosulfur monofluoride

²Π

C_∞v

557

SF⁺

sulfur monofluoride cation

³Σ

C_∞v

558

SCl

sulfur monochloride

²Π

C_∞v

559

SCl⁺

sulfur monochloride cation

³Σ_g

C_∞v

560

BrO

Bromine monoxide

²Π

C_∞v

561

BrO^-

Bromine monoxide anion

¹Σ

C_∞v

562

BrO⁺

Bromine monoxide cation

563

SeF

Selenium monofluoride

²Π

C_∞v

564

SBr

Sulfur monobromide radical

565

SBr⁺

Sulfur monobromide cation

566

SeCl

Selenium monochloride

²Π

C_∞v

567

SeBr

Selenium monobromide

568

BrCl

Bromine monochloride

¹Σ

C_∞v

569

F₂

Fluorine diatomic

¹Σ_g

D_∞h

570

F₂^-

flourine diatomic anion

²Σ_u

D_∞h

571

F₂⁺

flourine diatomic cation

²Π_g

D_∞h

572

ClF

Chlorine monofluoride

¹Σ⁺

C_∞v

573

ClF⁺

clorine monofluoride cation

²Π

C_∞v

574

Cl₂

Chlorine diatomic

¹Σ_g

D_∞h

575

Cl₂^-

chlorine diatomic anion

²Σ_u

D_∞h

576

Cl₂⁺

chlorine diatomic cation

²Π_g

D_∞h

577

BrF

Bromine monofluoride

¹Σ

C_∞v

578

Iodine monofluoride

¹Σ

C_∞v

579

Br₂

Bromine diatomic

¹Σ_g

D_∞h

580

Br₂^-

bromine diatomic anion

²Σ_u

D_∞h

581

Br₂⁺

bromine diatomic cation

²Π_g

D_∞h

582

ICl

Iodine monochloride

¹Σ

C_∞v

583

IBr

Iodine monobromide

¹Σ

C_∞v

584

I₂⁺

Iodine diatomic cation

²Π_g

D_∞v

585

HCF

Fluoromethylene

¹A^'

C_s

586

HCF

Fluoromethylene

³A^"

C_s

587

HCCl

Chloromethylene

¹A^'

C_s

588

HCCl

Chloromethylene

³A^"

C_s

589

HSiF

fluorosilylene

590

HSiCl

Chlorosilylene

591

HSiBr

monobromosilylene

592

CHBr

bromomethylene

¹A^'

C_s

593

CHBr

bromomethylene

³A^"

C_s

594

HOF

Hypofluorous acid

¹A^'

C_s

595

HOCl

hypochlorous acid

¹A^'

C_s

596

HOCl⁺

hypochlorous acid cation

597

HOBr

Hypobromous acid

¹A^'

C_s

598

HOBr⁺

Hypobromous acid cation

²A^"

C_s

599

HOI

Hypoiodous acid

600

F₂H⁺

Fluorine, protonated

¹A^'

C_s

601

FHF^-

Hydrogen difluoride anion

¹Σ_g

D_∞h

602

ClFH⁺

Chlorine fluoride, F-protonated

603

FClH⁺

Chlorine fluoride, Cl-protonated

604

Cl₂H⁺

Chlorine, protonated

¹A^'

C_s

605

CH₂Br

bromomethyl radical

²A^'

C_s

606

CH₂Br

bromomethyl radical

607

CH₂F

fluoromethyl radical

²A

C_s

608

CH₂F⁺

fluoromethyl cation

609

CH₂Cl⁺

chloromethyl cation

610

CH₂Cl

chloromethyl radical

²A^'

C_s

611

CH₂Cl

chloromethyl radical

²B₁

C_2v

612

NH₂Cl

chloramine

¹A^'

C_s

613

CH₃F⁺

methyl fluoride cation

614

CD₃F

methylfluoride-d3

¹A₁

C_3v

615

CH₃F

Methyl fluoride

¹A₁

C_3v

616

CD₃Cl

methyl chloride d3

¹A₁

C_3v

617

CH₃Cl

Methyl chloride

¹A₁

C_3v

618

CH₃Cl⁺

Methyl chloride cation

619

SiH₃F

monofluorosilane

¹A₁

C_3v

620

SiH₃Cl

chlorosilane

¹A₁

C₁

621

CH₃Br

methyl bromide

¹A₁

C_3v

622

GeH₃F

monofluorogermane

623

GeH₃Cl

monochlorogermane

624

SiH₃Br

bromosilane

¹A₁

C_3v

625

SiH₃I

Silyl Iodide

626

NH₃Cl⁺

protonated monochloroammonia

627

CH₃ClH⁺

methyl chloride, protonated

628

NH₄Cl

Ammonium chloride

629

LiNe⁺

Lithium Neon cation

630

Ne₂

Neon diatomic

¹Σ_g

D_∞h

631

Ne₂⁺

Neon diatomic cation

²Σ_u

D_∞h

632

Ar₂

Argon diatomic

¹S_g

D_∞h

633

Ar₂⁺

Argon diatomic cation

²Σ_u

D_∞h

634

Li₃

Lithium trimer

²B₂

C_2v

635

Li₃⁺

Lithium trimer cation

¹A₁^'

D_3h

636

C₃

carbon trimer

¹Σ_g

D_∞h

637

C₃

carbon trimer

¹A₁

C_2v

638

SiC₂

Silicon dicarbide

639

C₃H₃

cyclopropenyl radical

²A^'

C_s

640

C₃H₄

cyclopropene

¹A₁

C_2v

641

CH₂CCH₂

allene

¹A₁

D_2d

642

CH₃CCH

propyne

¹A^'

C_3v

643

C₃H₅

Allyl radical

²A₂

C_2v

644

C₃H₅

Allyl radical

²A^"

C_s

645

C₃H₅⁺

Allyl cation

¹A₁

C_2v

646

CH₃CHCH

1-propenyl radical

²A^'

C_s

647

C₃H₆

Cyclopropane

¹A₁^'

D_3h

648

CH₂CHCH₃

Propene

¹A^'

C_s

649

C₃H₇

n-Propyl radical

²A^"

C₁

650

C₃H₇⁺

cyclopropane, protonated

651

CH₃CHCH₃

Isopropyl radical

²A

C₂

652

CH₃CHCH₃⁺

Isopropyl cation

¹A

C₂

653

C₃H₈

Propane

¹A₁

C_2v

654

Si₃H₈

trisilane

655

LiCN

lithium cyanide

¹Σ

C*V LiCN

656

LiCN

lithium cyanide

¹A^'

C_s

657

LiCN

lithium cyanide

¹Σ

C*V LiNC

658

NaCN

Sodium Cyanide

¹Σ

C_∞v

659

NaCN

Sodium Cyanide

¹A

C_s

660

NaCN

Sodium Cyanide

¹Σ

C_∞v

661

KCN

Potassium cyanide

¹Σ

C_∞v

662

KCN

Potassium cyanide

¹Σ

C_∞v

663

KCN

Potassium cyanide

¹A^'

C_s

664

ZnCN

Zinc monocyanide

²Σ

C_∞v

665

ZnNC

Zinc isocyanide

²Σ

C_∞v

666

AlCN

Aluminum monocyanide

667

AlNC

Aluminum isocyanide

668

CN₂

3H-Diazirin-3-ylidene

¹A₁

C_2v

669

CNN

Diazocarbene

670

NCN

Cyanoimidogen

³Σ_g

D_∞h

671

NCN

Cyanoimidogen

¹Σ_g

D_∞h

672

N₃

azide radical

²Π_g

D_∞h

673

N₃⁺

azide cation

³Σ_g

D_∞h

674

N₃⁺

azide cation

³Σ

C_∞v

675

HCCN

cyanomethylene

³A^"

C_s

676

HCCN

cyanomethylene

³Σ

C_∞v

677

HCCN

cyanomethylene

678

HN₃

hydrogen azide

¹A^'

C_s

679

HN₃⁺

Hydrazoic acid cation

680

HNCNH

diiminomethane

¹A

C₂

681

NH₂CN

cyanamide

¹A₁

C_2v

682

HNNNH⁺

1,2-Triazadienium

683

NH₂NN⁺

hydrazoic acid, protonated

684

CH₃CN

Acetonitrile

¹A₁

C_3v

685

CH₃CN^-

acetonitrile anion

²E

C_3v

686

CH₃CN^-

acetonitrile anion

²A^'

C_s

687

CH₃CN⁺

Acetonitrile cation

²A^"

C_s

688

CHNCH₂

2H-Azirine

689

CHNHCH

1H-Azirine

690

H₂CCNH

Ethenimine

691

H₂CNCH

methyleneaminomethylene

692

HCCNH₂

Ethynamine

693

HCNCH₂⁺

2H-Azirine cation

694

HNCNH₂⁺

diiminomethane, protonated

¹A^'

C_s

695

NCNH₃⁺

Cyanamide, protonated

¹A₁

C_3v

696

NH₂CNH⁺

cyanamide, cn protonated

697

NH₃CN⁺

cyanamide, amine protonated

698

CH₂CHNH

vinylazine

²A^"

CS cis

699

CH₂CHNH

vinylazine

²A^"

CS trans

700

CH₃CHN

methylmethaniminyl radical

²A^'

C_s

701

CH₃CHNH

ethanimine

¹A^'

CS NH down

702

C₂H₅NH⁺

Protonated Aziridine

¹A₁

C_2v

703

C₂H₆N⁺

aziridine, protonated

¹A₁

C_2v

704

NH₂CH₂NH₂

diaminomethane

¹A₁

C_2v

705

CH₃CH₂NH₂

Ethylamine

706

CH₃PHCH₃

dimethylphosphine

¹A^'

C_s

707

(CH₃)₂NH₂⁺

dimethylammonium cation

¹A₁

C_2v

708

CH₃CH₂NH₃⁺

ethylamine, protonated

¹A^'

C_s

709

Li₂O

dilithium oxide

¹Σ_g

D_∞h

710

Li₂O⁺

dilithium oxide cation

²Π

D_∞h

711

Li₂S

dilithium sulfide

¹Σ_G

D_∞h

712

Li₂S

dilithium sulfide

¹A₁

C_2v

713

Na₂O

disodium monoxide

¹Σ_g

Linear

714

Na₂O

disodium monoxide

¹A₁

C_2v

715

Na₂S

Sodium sulfide

716

Na₂S

Sodium sulfide

717

LiO₂

Lithium dioxide

718

NaO₂

Sodium superoxide

719

CCO

Dicarbon monoxide

³Σ

C_∞v

720

CCO

Dicarbon monoxide

¹Π

C_∞v

721

NCO

isocyanato radical

²Π

C_∞v

722

N₂O

Nitrous oxide

¹Σ

C_∞v

723

N₂O^-

Nitrous oxide anion

²A^'

C_s

724

NNS

Nitrogen sulfide

¹Σ

C_∞v

725

PPO

Phosphorus oxide phosphide

¹Σ

C_∞v

726

CO₂

Carbon dioxide

¹Σ_g

D_∞h

727

CO₂⁺

Carbon dioxide cation

²Π

C_∞v

728

OCS

Carbonyl sulfide

¹Σ

C_∞v

729

CS₂

Carbon disulfide

¹Σ_g

D_∞h

730

CS₂^-

Carbon disulfide anion

²A₁

C_2v

731

TiO₂

Titanium dioxide

¹A₁

C_2v

732

SiS₂

Silicon disulfide

¹Σ_G

D_∞h

733

GeO₂

Germanium dioxide

¹Σ_g

D_∞h

734

OCSe

Carbonyl selenide

¹Σ

C_∞v

735

SCSe

Carbon sulfide selenide

736

GeS₂

Germanium disulfide

¹Σ_G

D_∞h

737

CSe₂

Carbon diselenide

¹A₁

D_∞h

738

SCTe

Carbon sulfide Telluride

739

NO₂

Nitrogen dioxide

²A₁

C_2v

740

NO₂⁺

Nitrogen dioxide cation

¹Σ_G

D_∞h

741

NSO

sulfinyl amidogen

742

SNO

Nitrogen oxide sulfide

743

AsO₂

Aresenic dioxide

²A₁

C_2v

744

O₃

Ozone

¹A₁

C_s

745

SO₂

Sulfur dioxide

¹A₁

C_2v

746

SSO

Disulfur monoxide

¹A^'

C_s

747

S₃

Sulfur trimer

¹A₁

C_2v

748

S₃

Sulfur trimer

749

S₃^-

Sulfur trimer anion

²B₁

C_2v

750

S₃⁺

Sulfur trimer cation

²B₂

C_2v

751

SeO₂

Selenium dioxide

¹A₁

C_2v

752

SeO₂⁺

Selenium dioxide cation

²A₁

C_2v

753

TeO₂

Tellurium Dioxide

754

HCCO

ketenyl radical

²Π

C_∞v

755

HCCO

ketenyl radical

²A^"

C_s

756

HCNO

fulminic acid

¹Σ

C_∞v

757

HCNO

fulminic acid

¹A^'

C_s

758

HNCS

Isothiocyanic acid

759

HNCS

Isothiocyanic acid

760

HSCN

thiocyanic acid

¹A^'

C_s

761

HNNO⁺

Nitrous oxide, N-protonated

¹A^'

C_s

762

NNOH⁺

Nitrous Oxide, O-protonated

¹A^'

C_s

763

HCOO

formate neutral radical

²A^'

C_s

764

HOCO

Hydrocarboxyl radical

¹A^'

cis

765

HOCO

Hydrocarboxyl radical

¹A^'

trans

766

O₃H⁺

protonated ozone

¹A^'

C_s

767

O₃H⁺

protonated ozone

768

SO₂H⁺

protonated sulfur dioxide

¹A^'

C_s

769

C₂H₂O

Oxirene

¹A₁

C_2v

770

CH₂CO

Ketene

¹A₁

C_2v

771

CH₂CS

Thioketene

772

Be(OH)₂

Beryllium hydroxide

773

Be(OH)₂

Beryllium hydroxide

774

Be(OH)₂

Beryllium hydroxide

775

Mg(OH)₂

Magnesium dihydroxide

¹A

C₂

776

Mg(OH)₂

Magnesium dihydroxide

¹Σ_g

D_∞h

777

NH₂NO

Nitrosamide

¹A

C₁

778

H₂COO

Dioxymethyl radical

²A^'

C_s

779

H₂COO⁺

dioxymethyl cation

²A^'

C_s

780

HCOOH

Formic acid

¹A^'

C_s

781

HCOOH

Formic acid

782

H₂O₃

Hydrogen trioxide

¹A

C₂

783

HSSSH

trisulfane

¹A

C₂

784

HSSSH

trisulfane

¹A^'

C_s

785

NaOCH₃

Sodium methoxide

¹A₁

C_3v

786

CH₂BOH

hydroxy(methylene)borane

¹A^'

C_s

787

BH₃CO

Borane carbonyl

¹A₁

C_3v

788

CH₃BO

Borane, methyloxo-

¹A₁

C_3v

789

CH₂COH⁺

ketene, protonated

790

CH₂NOH

formaldoxime

¹A^'

C_s

791

CH₃NO

nitrosomethane

¹A^'

C_s

792

CHONH₂

formamide

¹A^'

Planar

793

CHONH₂

formamide

¹A

Non-Planar

794

CNOH₃

1,2-oxaziridine

¹A

C₁

795

HOCHNH

hydroxymethylimine

¹A^'

CS H all up

796

HOCHNH

hydroxymethylimine

¹A^'

CS OH down

797

HOCHNH

hydroxymethylimine

¹A^'

CS CH up

798

CHSNH₂

thioformamide

799

NHCHSH

Methanimidothioic acid

800

C₂H₄O

Ethylene oxide

¹A₁

C_2v

801

C₂H₄O⁺

ethylene oxide cation

802

CH₃CHO

Acetaldehyde

¹A^'

C_s

803

CH₃CHO⁺

acetaldehyde cation

804

H₂COCH₂⁺

Methyl, (methyleneoxoniumyl)-

805

C₂H₄S

Thiirane

¹A₁

C_2v

806

CH₂CHSH

Ethenethiol

807

CH₃CHS

Thioacetaldehyde

¹A^'

C₁

808

H₂CONH₂⁺

protonated formamide

¹A^'

C_s

809

NH₂CHOH⁺

Formamide, O-protonated

810

CH₂(OH)₂

methanediol

¹A

C₂

811

CH₃SSH

Hydrogen methyl disulfide

812

HSCH₂SH

Methanedithiol

813

C₂H₄OH⁺

ethylene oxide, protonated

¹A^'

C_s

814

CH₂CH₂OH

2-hydroxy ethyl radical

²A^'

C_s

815

CH₂CH₂OH

2-hydroxy ethyl radical

²A

C₁

816

CH₃CH₂O

Ethoxy radical

²A^'

C_s

817

CH₃CHOH

1-hydroxy-ethyl radical

²A

C₁

818

CH₃CHOH⁺

acetaldehyde, protonated

¹A^'

C_s

819

CH₃OCH₂

methoxymethyl radical

²A

C₁

820

NH₂CH₂OH

aminomethanol

821

CH₃CH₂OH

Ethanol

¹A^'

C_s

822

CH₃OCH₃

Dimethyl ether

¹A₁

C_2v

823

CH₃CH₂SH

ethanethiol

¹A^'

C_s

824

CH₃CH₂SH

ethanethiol

¹A

C₁

825

CH₃SCH₃

Dimethyl sulfide

¹A₁

C_2v

826

CH₃SCH₃⁺

dimethyl sulfide cation

827

CH₃SeCH₃

dimethylselenide

¹A₁

C_2v

828

CuF₂

Copper difluoride

²Π_g

D_∞h

829

CNF

iso cyanogen fluoride

¹Σ

C_∞v

830

BrCN

Cyanogen bromide

¹Σ

C_∞v

831

ICN

Cyanogen iodide

¹Σ

C_∞v

832

FBO

Boron monofluoride monoxide

833

BeF₂

Beryllium fluoride

¹Σ_g

D_∞h

834

MgF₂

Magnesium fluoride

¹Σ_g

D_∞h

835

BeCl₂

Beryllium chloride

¹Σ_g

D_∞h

836

CaCl₂

Calcium Chloride

¹Σ_g

D_∞h

837

BeBr₂

Beryllium bromide

838

CaBr₂

Calcium dibromide

839

FCO

Carbonyl fluoride

²A^'

C_s

840

FCO⁺

Carbonyl fluoride cation

¹Σ

C_∞v

841

ClCO

carbonyl monochloride

²A^'

C_s

842

BF₂

Boron difluoride radical

²A₁

C_2v

843

FNO

Nitrosyl fluoride

¹A^'

C_s

844

ClNO

Nitrosyl chloride

¹A^'

C_s

845

FNS

Thionitrosyl fluoride

¹A^'

C_s

846

FSN

Thiazyl fluoride

¹A^'

C_s

847

OPCl

Phosphorus oxychloride

848

INO

Nitrosyl iodide

¹A^'

C_s

849

CF₂

Difluoromethylene

¹A₁

D_∞h

850

CFCl

chlorofluoromethylene

¹A^'

C_s

851

SiF₂

Silicon difluoride

¹A₁

C_2v

852

SiF₂

Silicon difluoride

³B₁

C_2v

853

SiF₂⁺

Silicon difluoride cation

²A₁

C_2v

854

GeF₂

Germanium difluoride

¹A₁

C_2v

855

GeCl₂

Germanium dichloride

¹A₁

C_2v

856

CBr₂

dibromomethylene

¹A₁

C_2v

857

CBr₂

dibromomethylene

³B₁

C_2v

858

FOO⁺

Fluorine dioxide cation

859

OClO

Chlorine dioxide

²B₁

D_∞h

860

OClO^-

Chlorine dioxide anion

¹A^'

C_s

861

ClSO

Sulfur chloride oxide

²A^"

C_s

862

BrOO

Bromine dioxide

863

OBrO

Bromine dioxide radical

²B₁

C_2v

864

PF₂

Phosphorus difluoride

865

PF₂⁺

Phosphorus difluoride cation

866

FClO

chlorosyl fluoride

¹A^'

C_s

867

ClOF

Chlorine hypofluorite

¹A^'

C_s

868

SF₂

sulfur difluoride

¹A₁

C_2v

869

SF₂^-

sulfur difluoride anion

²A^'

C_s

870

SF₂^-

sulfur difluoride anion

²Π

D_∞h

871

SCl₂

Sulfur dichloride

¹A₁

C_2v

872

SeF₂

Selenium difluoride

873

SeCl₂

Selenium Dichloride

874

SBr₂

Sulfur dibromide

875

SeBr₂

Selenium dibromide

876

F₃^-

trifluoride anion

¹Σ_g

D_∞h

877

Cl₃^-

trichloride anion

¹Σ_g

D_∞h

878

Br₃^-

tribromide anion

879

I₃^-

triiodide

880

SFCl

Sulfur chloride fluoride

881

HCCF

Fluoroacetylene

¹Σ

C_∞v

882

HCCCl

Chloroacetylene

¹Σ

C_∞v

883

HCCBr

bromoacetylene

¹Σ

C_∞v

884

HFCO⁺

formyl fluoride cation

²A^'

C_s

885

CHCl₂

dichloromethyl radical

²B₁

C_2v

886

CHCl₂

dichloromethyl radical

²A^'

C_s

887

CHF₂

difluoromethyl radical

²A

C_s

888

CHF₂⁺

difluoromethyl cation

889

CHFCl

Chlorofluoromethyl radical

890

CHFCl⁺

Chlorofluoromethyl cation

891

CHCl₂⁺

dichloromethyl cation

892

CHBr₂

dibromomethyl radical

893

NHF₂

difluoramine

894

NHCl₂

dichloroamine

895

CH₂F₂

Methane, difluoro-

¹A₁

C_2v

896

SiH₂F₂

difluorosilane

897

CH₂Cl₂

Methylene chloride

¹A₁

C_2v

898

CH₂BrF

Methane, bromofluoro-

¹A^'

C_s

899

CH₂BrCl

Methane, bromochloro-

¹A^'

C_s

900

CH₂FI

fluoroiodomethane

901

CH₂Br₂

dibromomethane

¹A₁

C_2v

902

CH₂ClI

chloroiodomethane

903

CH₂BrI

bromoiodomethane

904

CH₂I₂

Diiodomethane

905

SiH₂Cl₂

dichlorosilane

¹A₁

C_2v

906

CH₃MgBr

Methyl Magnesium Bromide

907

CH₂CHF

Ethene, fluoro-

¹A^'

C_s

908

C₂H₃I

Vinyl iodide

909

CH₂FOH

fluoromethanol

910

CH₃OCl

methyl hypochlorite

¹A^'

C_s

911

CH₂CH₂Cl

2-chloroethyl radical

²A^'

C_s

912

CHClCH₃

1-chloroethyl radical

²A

C₁

913

C₂H₅Br

Ethyl bromide

¹A^'

C_s

914

KrF₂

Krypton difluoride

¹Σ_G

D_∞h

915

XeF₂

Xenon difluoride

916

B₄H₁₀

Tetraborane(10)

¹A₁

C_2v

917

C₄

Carbon tetramer

³Σ_g

D_∞h

918

C₄

Carbon tetramer

919

C₄H₂

Diacetylene

¹Σ_g

D_∞h

920

C₄H₂⁺

diacetlyene cation

²Π_g

D_∞h

921

C₄H₄

cyclobutadiene

¹A_g

D_2h

922

C₄H₄

Tetrahedrane

923

C₄H₆

1-Methylcyclopropene

¹A

C₁

924

CH₂CHCHCH₂

1,3-Butadiene

¹A

C₂

925

CHCCH₂CH₃

1-Butyne

¹A^'

C_s

926

CH₃CHCHCH₂

methylallyl radical

²A^"

C_s

927

C₄H₈

methylcyclopropane

¹A^'

C_s

928

CH₂CHCH₂CH₃

1-Butene

¹A

C₁

929

CH₃CH₂CH₂CH₃

Butane

¹A_g

Anti

930

CH₃CH₂CH₂CH₃

Butane

¹A

Gauche

931

Li₃N

trilithium nitride

¹A^'

D_3h

932

Li₃N

trilithium nitride

¹A₁

C_3v

933

C₂N₂

Cyanogen

¹Σ_g

D_∞h

934

As₄

Arsenic tetramer

¹A₁

T_d

935

HCCCN⁺

Cyanoacetylene cation

²Π

C_∞v

936

H₂CNCN

cyanamide, methylene

937

HNCCNH

Ethenediimine

938

C₃H₃N⁺

acrylonitrile cation

²A^"

C_s

939

CH₃N₃

methyl azide

¹A^'

C_s

940

NH₂CCNH₂

Diaminoacetylene

¹A

C₂

941

NH₂CCNH₂

Diaminoacetylene

¹A₁

D_2d

942

NH₂CH₂CN

Aminoacetonitrile

¹A^'

C_s

943

CH₃NHN₂⁺

methyl azide, protonated

¹A

C₁

944

C₂H₅CN

ethyl cyanide

¹A^'

C_s

945

CH₅N₃

Guanidine

¹A

C₁

946

C₄H₆

Bicyclo[1.1.0]butane

¹A₁

C_2v

947

CH₃NNCH₃

(Z)-1,2-Dimethyldiazene

¹A₁

C_2v

948

H₂NCHCHNH₂

diaminoethylene

949

CH₆N₃⁺

guanidinium

¹A₁^'

D_3h

950

CH₆N₃⁺

guanidinium

¹A₁

D₃

951

CH₇N₃

triaminomethane

952

C₄H₈

cyclobutane

¹A₁

D_2d

953

NH₂CH₂CH₂CH₃

1-Propanamine

¹A^'

C_s

954

P(CH₃)₃

trimethylphosphine

¹A₁

C_3v

955

N(SiH₃)₃

trisilylamine

956

(CH₃)₃NH⁺

protonated trimethyl amine

957

C₃H₇NH₃⁺

n-propylamine, protonated

¹A^'

C_s

958

K₂O₂

dipotassium dioxide

959

C₃O

Tricarbon monoxide

¹Σ

C_∞v

960

ONNO

NO dimer

¹A_g

trans C2H

961

ONNO

NO dimer

¹A₁

cis C2V

962

S₂N₂

Disulfur dinitride

¹A_G

D_2h

963

CS₃^--

Carbonotrithioate

964

NO₃^-

nitrate anion

¹A₁^'

D_3h

965

NO₃⁺

nitrogen trioxide cation

¹A₁

C_2v

966

SO₃

Sulfur trioxide

¹A₁^'

D_3h

967

SO₃^--

Sulfate dianion

968

SeO₃

selenium trioxide

¹A₁^'

D_3h

969

S₄

Sulfur tetramer

970

S₄

Sulfur tetramer

971

S₄

Sulfur tetramer

972

TeO₃

Tellurium trioxide

973

HNO₃

Nitric acid

¹A^'

C_s

974

HSO₃

Hydroxysulfonyl radical

²A

C₁

975

NH₂NO₂

nitramide

¹A^'

C_s

976

C₃H₂O

Propadienal

977

C₃H₂O

Propadienal

978

C₂H₂O₂

Ethanedial

¹A_g

C_2h

979

H₂CO₃

Carbonic acid

¹A₁

C_2v

980

H₂NO₃⁺

Nitric Acid, Protonated

¹A₁

C_2v

981

H₂SO₃

Sulfurous acid

¹A^'

C_s

982

C₂H₃NO

Nitrosoethylene

983

CH₃NCO

methylisocyante

984

HOCH₂CN

cyanomethanol

985

CH₃NO₂

Methane, nitro-

¹A^'

C_s

986

NH₂COOH

Carbamic acid

¹A^'

C_s

987

NH₂COOH

Carbamic acid

¹A

C₁

988

H₃AlO₃

Aluminum hydroxide

989

H₃CO₃⁺

carbonic acid, protonated

¹A^'

C_3h

990

CH₂CHCHO

Acrolein

¹A^'

C_s

991

CH₂CHCHO

Acrolein

992

NH₂CONH₂

Urea

¹A

C₂

993

NH₂CONH₂

Urea

¹A^'

C_s

994

NH₂CONH₂

Urea

¹A₁

C_2v

995

NH₂COOH₂⁺

Carbamic acid, O-protonated

¹A

C₁

996

NH₃COOH⁺

protonated Carbamic acid

¹A^'

C_s

997

CH₃COCH₂

Acetonyl radical

²A^"

C_s

998

CH₂C(OH)NH₂

1-amino vinyl alchohol

999

CH₃C(OH)=NH

Ethaninidic acid

1000

CH₃CHNOH

Acetaldoxime

¹A^'

CS cis

1001

HCONHCH₃

N-methylformamide

¹A^'

CS cis

1002

HCONHCH₃

N-methylformamide

¹A^'

CS trans

1003

CH₃CSNH₂

Ethanethioamide

1004

CH₅N₂O⁺

urea, N-protonated

¹A^'

C_s

1005

H₂NCOHNH₂⁺

urea, protonated

¹A^'

C_s

1006

C₂H₅OO

ethylperoxy radical

²A^'

C_s

1007

CH₃NNCH₃

(E)-1,2-Dimethyldiazene

¹A_G

C_2h

1008

C₃H₅OH

Cyclopropanol

¹A

C₁

1009

C₃H₆O

2-Propen-1-ol

¹A

C₁

1010

C₃H₆O

Acetone enol

¹A^'

C_s

1011

C₃H₆O

Oxetane

¹A₁

C_2v

1012

C₃H₆O

Oxetane

¹A^'

C_s

1013

CH₃CH₂CHO

Propanal

¹A^'

C_s

1014

CH₃COCH₃

Acetone

¹A₁

C_2v

1015

CH₃COCH₃^-

acetone anion

²A^'

C_s

1016

CH₃CSCH₃

Thioacetone

¹A₁

C_2v

1017

CH₃SOCH₃

Dimethyl sulfoxide

¹A^'

C_s

1018

HOCH₂CH₂NH₂

monoethanolamine

¹A

C1 OH in

1019

C₃H₇OH

1-Propanol

1020

CH₃OC₂H₅

Ethane, methoxy-

¹A^'

C_s

1021

Li₂F₂

Lithium fluoride dimer

1022

FNO₂

Nitryl fluoride

¹A₁

C_2v

1023

FONO

Nitrosyl hypofluorite

¹A^'

CS cis

1024

ClONO

chlorine nitrite

¹A^'

CS cis

1025

CF₂O

Carbonic difluoride

¹A₁

C_2v

1026

CF₂O⁺

Carbonic difluoride cation

1027

Cl₂CS

Thiophosgene

¹A₁

C_2v

1028

BF₃

Borane, trifluoro-

¹A^'

D_3h

1029

BF₃⁺

boron trifluoride cation

²B₂

C_2v

1030

BF₃⁺

boron trifluoride cation

1031

AlF₃

Aluminum trifluoride

¹A₁^'

D_3h

1032

BClF₂

Chlorodifluoroborane

1033

ScF₃

Scandium trifluoride

¹A₁^'

D_3h

1034

BCl₃

Borane, trichloro-

¹A₁^'

D_3h

1035

BCl₃⁺

Boron Trichloride cation

1036

GaF₃

Gallium trifluoride

¹A₁^'

D_3h

1037

GaCl₃

Gallium trichloride

¹A₁^'

D_3h

1038

BBr₃

Boron tribromide

¹A₁^'

D_3h

1039

CF₃^-

Trifluoromethyl anion

¹A₁

C_3v

1040

CF₃⁺

Trifluoromethyl cation

¹A₁^'

D_3h

1041

CF₂Cl

difluorochloromethyl radical

1042

SiF₃

Silicon trifluoride radical

²A₁

C_3v

1043

SiF₃⁺

Silicon trifluoride cation

¹A₁^'

D_3h

1044

CFCl₂

dichlorofluoromethyl radical

1045

CBr₃

tribromomethyl radical

1046

FOOF

Perfluoroperoxide

¹A

C₂

1047

ClO₂F

Chloryl fluoride

¹A^'

C_s

1048

F₂SO

Thionyl Fluoride

¹A^'

C_s

1049

ClOOCl

Dichlorine dioxide

¹A

C₂

1050

SSCl₂

Thiothionyl chloride

1051

NF₃

Nitrogen trifluoride

¹A₁

C_3v

1052

NCl₃

nitrogen trichloride

¹A₁

C_3v

1053

SbF₃

Antimony Trifluoride

1054

AsCl₃

Arsenous trichloride

¹A₁

C_3v

1055

SbCl₃

Antimony Trichloride

1056

NBr₃

Nitrogen Tribromide

¹A₁

C_3v

1057

PBr₃

Phosphorus tribromide

¹A₁

C_3v

1058

NI₃

Nitrogen triiodide

1059

PI₃

Phosphorus triiodide

1060

SF₃

Sulfur trifluoride

²A^'

C_s

1061

ClF₃

Chlorine trifluoride

¹A₁^'

D_3h

1062

ClF₃

Chlorine trifluoride

¹A₁

C_2v

1063

IF₃

iodone trifluoride

1064

HClO₃

Chloric Acid

¹A^'

C_s

1065

HClO₃

Chloric Acid

¹A

C₁

1066

CHF₃

Methane, trifluoro-

¹A₁

C_3v

1067

SiHF₃

trifluorosilane

1068

CDCl₃

trichloromethane-d

¹A₁

C_3v

1069

CHCl₃

Chloroform

¹A₁

C_3v

1070

CHBrF₂

Methane, bromodifluoro-

¹A^'

C_s

1071

CHFClBr

fluorochlorobromomethane

¹A

C₁

1072

CHBrCl₂

Methane, bromodichloro-

¹A^'

C_s

1073

CHF₂I

difluoroiodomethane

1074

CHBr₂F

dibromofluoromethane

1075

CHFClI

fluorochloroiodomethane

1076

NF₃H⁺

protonated nitrogen trifluoride

¹A₁

C_3v

1077

AsF₃H⁺

Arsenic trifluoride, protonated

1078

C₂H₂ClF

1-chloro-1-fluoroethylene

¹A^'

C_s

1079

CHFCHCl

(E)-1-chloro-2-fluoroethene

¹A^'

C_s

1080

CHFCHClz

(Z)-1-Chloro-2-fluoroethene

¹A^'

C_s

1081

CHBrCHBr

Ethene, 1,2-dibromo-, (E)-

1082

CHBrCHBr

Ethene, 1,2-dibromo-, (Z)-

1083

CH₂ClCHO

chloroacetaldehyde

¹A

C1 bisecting, trans

1084

CH₂ClCHO

chloroacetaldehyde

¹A^'

CS eclipsed, cis

1085

C₂H₄F₂

1,2-difluoroethane

¹A_g

C2H anti

1086

C₂H₄F₂

1,2-difluoroethane

¹A

C2 gauche

1087

CH₃CHF₂

Ethane, 1,1-difluoro-

¹A^'

C_s

1088

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A^'

C_s

1089

CH₂FCH₂Cl

Ethane, 1-chloro-2-fluoro-

¹A

C₁

1090

CH₂ClCH₂Cl

Ethane, 1,2-dichloro-

¹A

C₂

1091

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1092

CH₂BrCH₂Cl

1-bromo-2-chloroethane

1093

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A_g

C_2h

1094

CH₂BrCH₂Br

Ethane, 1,2-dibromo-

¹A

C₂

1095

CH₂CHCH₂F

Allyl Fluoride

1096

CH₂CHCH₂F

Allyl Fluoride

1097

CH₃CHCHF

trans-1-Fluoro-1-propene

1098

CH₂FCH₂OH

2-fluoroethanol

1099

CH₂ClCH₂OH

2-Chloroethanol

¹A^'

C_s

1100

CH₂ClCH₂OH₂⁺

2-chloroethanol, protonated

¹A

C₁

1101

CH₂FCH₂CH₃

1-Fluoropropane

¹A^'

C_s

1102

CH₂FCH₂CH₃

1-Fluoropropane

1103

CH₃CHFCH₃

2-Fluoropropane

¹A^'

C_s

1104

CH₃CHClCH₃

Propane, 2-chloro-

¹A^'

C_s

1105

CH₃CH₂CH₂Br

n-propyl bromide

¹A^'

C_s

1106

CH₃CHBrCH₃

i-propyl bromide

¹A^'

C_s

1107

B₅H₉

pentaborane9

1108

C₅H₄

pentatetraene

1109

C₅H₅

cyclopentadienyl radical

²B₁

C_2v

1110

C₅H₆

Propellane

¹A₁

D_3h

1111

C₅H₈

1,3-Pentadiene, (Z)-

¹A^'

C_s

1112

C₅H₈

1-pentyne

¹A^'

C_s

1113

C₅H₈

Bicyclo[1.1.1]pentane

1114

C₅H₈

Ethenylcyclopropane

¹A^'

C_s

1115

CH₂CHCH₂CH₂CH₃

1-pentene

¹A

C₁

1116

CH₂N₄

1H-Tetrazole

¹A^'

C_s

1117

C₃H₃N₂

imidazolyl radical

²B₁

C_2v

1118

C₃H₃N₂^-

imidizolyl anion

¹A₁

C_2v

1119

C₄H₄N

pyrrolide radical

²A₂

C_2v

1120

C₄H₄N^-

pyrrolide anion

¹A₁

C_2v

1121

C₃H₄N₂

1H-Imidazole

¹A^'

C_s

1122

C₃H₄N₂

2H-Imidazole

¹A₁

C_2v

1123

C₃H₄N₂

4H-Imidazole

¹A^'

C_s

1124

C₄H₅N

Pyrrole

¹A₁

C_2v

1125

C₄H₆N⁺

pyrrole, alpha-protonated

¹A^'

C_s

1126

C₄H₆N⁺

pyrrole, beta-protonated

¹A^'

C_s

1127

C₄H₆N⁺

pyrrole, protonated

¹A₁

C_2v

1128

CH₃CH(CH₃)CN

Propanenitrile, 2-methyl-

¹A^'

C_s

1129

CH₃CH₂CH₂CN

Butanenitrile

¹A^'

C_s

1130

NH(C₂H₅)₂

diethylamine

¹A^'

C_s

1131

NC₄H₁₂⁺

tetramethyl ammonium cation

¹A₁

T_d

1132

C₃O₂

Carbon suboxide

¹Σ_G

D_∞h

1133

B₂O₃

diboron trioxide

1134

B₂O₃

diboron trioxide

1135

MgCO₃

Magnesium Carbonate

¹A₁

C_2v

1136

BeCO₃

Beryllium Carbonate

¹A₁

C_2v

1137

ONONO

Nitrosyl nitrite

¹A₁

C_2v

1138

HOONO₂

peroxy nitric acid

¹A

C₁

1139

HSO₄^-

bisulfate anion

¹A^'

C_s

1140

C₃H₂O₂

Propiolic acid

¹A^'

C_s

1141

CHOCOOH

oxo acetic acid

¹A^'

C_s

1142

CHOOCHO

diformyl ether

1143

H₂SeO₄

Selenic acid

¹A

C₂

1144

C₃H₃NO

Isoxazole

¹A^'

C_s

1145

C₃H₃NO

Oxazole

¹A^'

C_s

1146

C₃H₃NS

Thiazole

1147

H₃PO₄

Phosphoric Acid

¹A

C₃

1148

C₄H₄O

Furan

¹A₁

C₂

1149

CH₃COCCH

3-butyn-2-one

¹A^'

C_s

1150

C₄H₄Se

selenophene

1151

C₃H₄O₂

Methyl glyoxal

¹A^'

C_s

1152

HOCHCCHOH

allenediol

¹A

C₂

1153

C₂H₄O₃

1,2,3-trioxolane

¹A^'

C_s

1154

CH₃OCH₂CN

Methoxyacetonitrile

¹A^'

C_s

1155

CH₃OCH₂CN

Methoxyacetonitrile

¹A

C₁

1156

CH₃SO₂NH₂

methanesulfonamide

¹A^'

C_s

1157

CH₂CHOCHCH₂

Vinyl ether

¹A

C₁

1158

CH₂CHSCHCH₂

Divinyl sulfide

1159

CH₃CH₂COOH

Propanoic Acid

¹A^'

C_s

1160

HCOOC₂H₅

Ethyl formate

¹A^'

C_s

1161

C₂H₆O₂S

Dimethyl sulfone

¹A₁

C_2v

1162

C₄H₈S

Thiophene, tetrahydro-

¹A

C₁

1163

C₄H₁₀O

1-Butanol

¹A^'

C_s

1164

C₄H₁₀O

Ethoxy ethane

¹A₁

C_2v

1165

C₄H₁₀O

Methyl propyl ether

¹A

C₁

1166

C(CH₃)₃SH

2-Propanethiol, 2-methyl-

¹A^'

C_s

1167

C₄H₉SH

1-Butanethiol

1168

ClONO₂

Chlorine nitrate

¹A^'

C_s

1169

BrONO₂

Bromine nitrate

¹A^'

C_s

1170

SO₂F₂

Sulfuryl fluoride

¹A₁

C_2v

1171

CF₃Cl

Methane, chlorotrifluoro-

¹A₁

C_3v

1172

CF₂Cl₂

difluorodichloromethane

¹A₁

C_2v

1173

TiF₄

Titanium tetrafluoride

¹A₁

T_d

1174

CF₃Br

Bromotrifluoromethane

¹A₁

C_3v

1175

GeF₄

Germanium tetrafluoride

¹A₁

T_d

1176

CCl₄

Carbon tetrachloride

¹A₁

T_d

1177

CBrCl₂F

bromodichlorofluoromethane

1178

CBrCl₃

Methane, bromotrichloro-

¹A₁

C_3v

1179

CBr₂F₂

Methane, dibromodifluoro-

¹A^'

C_2v

1180

GeCl₄

Germanium Tetrachloride

¹A₁

T_d

1181

CBr₂ClF

dibromochlorofluoromethane

1182

CBr₂Cl₂

dibromodichloromethane

¹A₁

C_2v

1183

CCl₃I

trichloroiodomethane

1184

CFBr₃

fluorotribromomethane

¹A₁

C_3v

1185

CFClBrI

fluorochlorobromoiodomethane

1186

CBr₃Cl

tribromochloromethane

¹A₁

C_3v

1187

CF₂I₂

difluorodiiodomethane

1188

CBr₄

Carbon tetrabromide

¹A₁

T_d

1189

CCl₂I₂

dichlorodiiodomethane

1190

SiBr₄

Silicon tetrabromide

¹A₁

T_d

1191

GeBr₄

Germanium tetrabromide

1192

CI₄

tetraiodomethane

1193

SiI₄

silicon tetraiodide

1194

ClOF₃

Chlorine trifluoride oxide

¹A^'

C_s

1195

SF₄

Sulfur tetrafluoride

¹A₁

C_2v

1196

SeF₄

Selenium tetrafluoride

1197

SCl₄

Sulfur tetrachloride

1198

HClO₄

perchloric acid

¹A

C_s

1199

CF₃OH

trifluoromethanol

¹A^'

C_s

1200

CH₂ClCCCl

1,3-dichloropropyne

1201

CHCl₂CCH

3,3-dichloropropyne

1202

CHCl₂CHO

dichloroacetaldehyde

¹A

C₁

1203

CHCl₂CHO

dichloroacetaldehyde

1204

PF₃CH₂

phosphorane, trifluoromethylene-

¹A^'

C_s

1205

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A

C₁

1206

CHF₂CH₂F

Ethane, 1,1,2-trifluoro

¹A^'

C_s

1207

CH₃CF₂Cl

1-Chloro-1,1-Difluoroethane

¹A^'

C_s

1208

SiCl₃CH₃

methyltrichlorosilane

¹A₁

C_3v

1209

CH₃CBr₃

1,1,1-tribromoethane

¹A₁

C_3v

1210

SiH₃CCl₃

(trichloromethyl)silane

¹A₁

C_3v

1211

CH₂CClCHCH₂

1,3-Butadiene, 2-chloro-

1212

CH₂FCH₂CH₂F

1,3-difluoropropane

1213

CH₃CCl₂CH₃

Propane, 2,2-dichloro-

¹A₁

C_2v

1214

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A^'

C_s

1215

CH₂ClCHCHCH₃

2-Butene, 1-chloro-

¹A

C₁

1216

XeF₄

Xenon tetrafluoride

1217

C₂H₂N₂O

Furazan

1218

CF₃PH₂

phosphine, (trifluoromethyl)-

¹A^'

C_s

1219

NH₃BF₃

Amminetrifluoroboron

¹A₁

C_3v

1220

C₆H₂

hexatriyne

¹Σ_g

D_∞h

1221

C₆H₅^-

phenyl anion

¹A₁

C_2v

1222

C₆H₆

Prismane

1223

C₆H₆

1,2,4,5-Hexatetraene

¹A_g

C_2h

1224

C₆H₆

Benzene

¹A_1g

D_6h

1225

C₆H₆

Benzvalene

¹A₁

C_2v

1226

C₆H₆

Dewar Benzene

1227

C₆H₆

Hexa-1,5-diene-3-yne

¹A_g

C_2h

1228

C₆H₆

Trimethylenecycopropane

¹A^'

D_3h

1229

C₆H₇⁺

benzene, protonated

¹A₁

C_2v

1230

C₆H₈

(E)-hexa-2,3,4-triene

¹A^'

C_2h

1231

C₆H₁₀

1,5-Hexadiene

¹A_g

C₂

1232

C₆H₁₀

3-Hexyne

¹A₁

C_2v

1233

C₆H₁₂

(1r,3r)-1,3-dimethylcyclobutane

¹A^'

C_s

1234

C₆H₁₂

(E)-2-Hexene

¹A

C₁

1235

C₆H₁₂

(E)-hex-3-ene

¹A_G

C_i

1236

C₆H₁₂

(Z)-hex-2-ene

¹A

C₁

1237

C₆H₁₂

(Z)-hex-3-ene

¹A

C₂

1238

C₆H₁₂

2,3-dimethylbut-1-ene

¹A^'

C₂

1239

C₆H₁₂

hex-1-ene

¹A^'

C_s

1240

N₃P₃

1,3,5,2,4,6-Triazatriphosphorine

1241

C₄H₂N₂

Fumaronitrile

¹A_g

C_2h

1242

C₅H₆N⁺

Pyridinium

¹A₁

C_2v

1243

C₆H₁₀

Bicyclo[3.1.0]hexane

¹A^'

C_s

1244

Na₂CO₃

Sodium Carbonate

¹A₁

C_2v

1245

MgSO₄

Magnesium Sulfate

¹A₁

C_2v

1246

N₂O₄

Dinitrogen tetroxide

¹A_g

D_2d

1247

C₃H₂O₃

vinylene carbonate

1248

C₂H₂O₄

Oxalic Acid

¹A_g

C_2h

1249

C₂H₄N₂S₂

Ethanedithioamide

¹A_G

C_2h

1250

C₂H₄CO₃

Ethylene carbonate

¹A₁

C_2v

1251

C₂H₄CO₃

Ethylene carbonate

¹A

C₂

1252

C₂H₄O₄

Formic acid dimer

¹A_G

C_2h

1253

C₂H₅NO₃

Nitric acid, ethyl ester

¹A^'

C₁

1254

C₅H₆O

2H-Pyran

1255

C₅H₆O

2-methylfuran

¹A^'

C_s

1256

C₅H₆O

3-Methylfuran

¹A^'

C_s

1257

C₅H₆O

Pentadienal

1258

C₄H₆O₂

γ–Butyrolactone

¹A

C₁

1259

C₄H₆O₂

Crotonic Acid

¹A^'

C_s

1260

C₃H₆O₃

1,3,5-Trioxane

¹A₁

C₁

1261

C₃H₆S₃

1,3,5-Trithiane

¹A₁

C_3v

1262

C₄H₇NO

Ethoxyacetonitrile

¹A^'

C_s

1263

C₃H₇ONO

Propyl nitrite

¹A

C₁

1264

C₅H₈O

Cyclopentanone

¹A

C₂

1265

C₅H₈O

Methyl cyclopropyl ketone

¹A^'

C_s

1266

NH(CH₃)CONH(CH₃)

Urea, N,N'-dimethyl-

¹A

C₂

1267

C₄H₈O₂

Ethyl acetate

¹A^'

C_s

1268

C₅H₁₀O

2-methylbutyraldehyde

¹A

C₁

1269

C₅H₁₀O

3-Pentanone

¹A₁

C_2v

1270

C₄F₂

difluorobutadiyne

1271

ClCOClCO

Oxalyl chloride

¹A_G

C_2h

1272

B₂Cl₄

Diboron tetrachloride

¹A₁

D₂

1273

C₂ClF₃

Ethene, chlorotrifluoro-

1274

CF₂CCl₂

difluorodichloroethylene

¹A₁

C_2v

1275

CFClCClF

trans-1,2-dichloro-1,2-difluoroethylene

¹A_G

C_2h

1276

CFClCFCl

cis-1,2-dichloro-1,2-difluoroethylene

¹A₁

C_2v

1277

C₂Br₄

tetrabromoethene

1278

CF₃OF

Trifluoromethylhypofluorite

¹A^'

C_s

1279

SiF₅^-

silicon pentafluoride anion

1280

SOF₄

Sulfur tetrafluoride oxide

¹A₁

C_2v

1281

PF₅

Phosphorus pentafluoride

¹A₁^'

D_3h

1282

SF₅

Sulfur pentafluoride

²A₁

C_4v

1283

SF₅⁺

pentafluoro sulfur cation

¹A₁^'

D_3h

1284

IF₅

pentafluoroiodine

1285

CF₃CHO

trifluoroacetaldehyde

¹A^'

C_s

1286

CCl₃CHO

trichloroacetaldehyde

¹A^'

C_s

1287

CHFClCHClF

ethane, 1,2-dichloro-1,2-difluoro-

¹A_G

C_i

1288

CHF₂CHF₂

1,1,2,2-tetrafluoroethane

¹A_G

C_2h

1289

CF₃CH₂Cl

2,2,2-Trifluoroethyl chloride

¹A^'

C_s

1290

CHFClCHFCl

1,2-dichloro-1,2-difluoroethane RR

¹A

C₂

1291

CH₂ClCCl₃

1,1,1,2-tetrachloroethane

1292

CHCl₂CHCl₂

Ethane, 1,1,2,2-tetrachloro-

1293

CH₂BrCBr₃

1,1,1,2-tetrabromo ethane

1294

CHCl₂CHF₂

1,1-dichloro-2,2-difluoroethane

¹A^'

C_s

1295

CF₃COOH

trifluoroacetic acid

¹A^'

C_s

1296

C₄H₃ClO

Furan, 2-chloro

¹A^'

C_s

1297

C₄H₃ClO

Furan,3-chloro

¹A^'

C_s

1298

C₄H₈O₂

Butanoic acid

¹A

C₁

1299

C₇H₇

cycloheptatrienyl radical

²A₂

C_2v

1300

C₇H₇⁺

cycloheptatrienyl cation

¹A₁^'

D_7h

1301

C₇H₁₄

cycloheptane

¹A

C₂

1302

CH(CN)₃

tricyanomethane

1303

HN=C=C(CN)₂

Dicyanoketenimine

1304

C₆H₁₅N

triethylamine

¹A

C₃

1305

C₅H₄O₂

furfural

¹A^'

OCCO cis

1306

C₅H₄O₂

furfural

¹A^'

OCCO trans

1307

C₆H₆O

2,5-Cyclohexadienone

¹A₁

C_2v

1308

HO₂CCHNH₂CH₂OH

Serine

¹A

C₁

1309

C₅H₈O₂

Acetylacetone

¹A

C₂

1310

C₇H₁₀

Norbornene

1311

C₆H₁₂O

Oxepane

1312

C₃H₇OC₃H₇

di-n-propyl ether

¹A₁

C_2v

1313

C₃H₇OC₃H₇

di-n-propyl ether

¹A

C₂

1314

F₂CCCF₂

tetrafluoroallene

1315

CF₃COO^-

trifluoro acetate anion

¹A^'

C_s

1316

CF₃COF

trifluoroacetyl fluoride

¹A^'

C_s

1317

PF₆

Hexafluorophosphate neutral

²B₂

C_2v

1318

PF₆^-

Hexafluorophosphate ion

¹A_1G

O_h

1319

SF₆

Sulfur Hexafluoride

¹A_1G

O_h

1320

SeF₆

Selenium hexafluoride

¹A_1G

O_h

1321

SF₅Cl

sulfur chloropentafluoride

¹A₁

C_4v

1322

CF₃CHF₂

pentafluoroethane

¹A^'

C_s

1323

C₈H₆

Calicene

¹A₁

C_2v

1324

C₈H₆

benzocyclobutadiene

¹A₁

C_2v

1325

C₈H₆

Pentalene

¹A_g

C_2h

1326

C₈H₈

cubane

¹A_1G

O_h

1327

C₈H₁₄

Bicyclo[2.2.2]octane

¹A₁^'

D_3h

1328

C₈H₁₆

cyclooctane

¹A₁

D_4d

1329

(CH₃)₃CC(CH₃)₃

tetramethylbutane

¹A₁

D_3d

1330

C₆H₁₂N₂

Triethylenediamine

¹A₁

D₃

1331

S₄N₄

Tetrasulfur tetranitride

1332

C₆H₅CHO

benzaldehyde

¹A^'

C_s

1333

C₅H₉NO₂

Proline

¹A

C₁

1334

C₄F₄

tetrafluorcyclobutadiene

¹A_1G

D_4h

1335

C₄F₄

tetrafluorcyclobutadiene

¹A_G

C_2h

1336

Al₂Cl₆

Aluminum, di-μ-chlorotetrachlorodi-

¹A_G

D_2h

1337

CF₃CF₂Cl

pentafluorochloroethane

¹A^'

C_s

1338

CF₂ClCF₂Cl

1,2-Dichloro-1,1,2,2-tetrafluoroethane

¹A_g

C_2h

1339

C₂Cl₆

hexachloroethane

¹A_1g

D_3d

1340

C₆H₄F₂

1,4-difluorobenzene

¹A_g

D_2h

1341

C₆H₄Cl₂

1,2-dichlorobenzene

¹A₁

C_2v

1342

C₆H₄Cl₂

1,3-dichlorobenzene

¹A₁

C_2v

1343

C₆H₄Cl₂

1,4-dichlorobenzene

1344

C₆H₅NO

nitrosobenzene

¹A^'

C_s

1345

C₉H₈

Indene

¹A^'

C_s

1346

C₉H₈

spiro[4.4]nona-1,3,6,8-tetraene

¹A₁

D_2d

1347

C₉H₁₂

n-propyl benzene

¹A^'

C_s

1348

C₉H₂₀

Nonane

¹A₁

C_2v

1349

C(CN)₄

tetracyanomethane

¹A₁

T_d

1350

C₅H₄N₄

purine

¹A

C_s

1351

C₃H₃N₃O₃

cyanuric acid

¹A₁^'

D_3h

1352

CH₃COC₆H₅

acetophenone

¹A

C₁

1353

C₃Cl₃N₃

1,3,5-Triazine, 2,4,6-trichloro-

¹A₁^'

D_3h

1354

C₃F₆

hexafluoropropene

1355

C₆H₃F₃

Benzene trifluoride 123

¹A₁

C_2v

1356

C₈H₁₈O

1-Octanol

1357

C₁₀H₈

Azulene

¹A₁

C_2v

1358

C₁₀H₈

naphthalene

¹A_g

D_2h

1359

C₁₀H₁₀

bullvalene

1360

C₆N₄

Tetracyanoethylene

¹A_G

D_2h

1361

C₁₀H₂₂

Decane

¹A_G

C_2h

1362

C₄F₆

perfluorobutadiene

¹A_g

C_2h

1363

C₄F₆

perfluorobutadiene

¹A

C₂

1364

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

1365

C₁₂H₈

biphenylene

¹A_g

D_2h

1366

C₁₂H₁₀

Heptalene

¹A

C₂

1367

C₆H₁₂O₆

Inositol

¹A_1G

D_3d

1368

S₂F₁₀

disulphur decafluoride

1369

C₁₃H₁₀

Fluorene

1370

C₁₄H₁₄

Bibenzyl

¹A

C₂

1371

C₁₂H₁₀N₂

azobenzene

¹A_G

C_2h

1372

C₆H₅COC₆H₅

benzophenone

¹A

C₂

1373

C₁₆H₁₀

Pyrene

¹A_g

D_2h

1374

C₁₉H₁₆

Triphenylmethane

¹A

C₃

1375

C₂₄H₁₂

Coronene

¹A_1G

D_6h

1376

C₆₀

Buckminsterfullerene

¹A_G

I_h

Species NOT done yet

count	Species	Name	file name
1	D	Deuterium atom	d
2	D^-	Deuterium atom anion	d-
3	D⁺	Deuterium atom cation	d+
4	H⁺	Hydrogen atom cation	h+
5	D₂	Deuterium diatomic	d2
6	HD	Deuterium hydride	hd
7	H₃⁺	hydrogen trimer cation	h3+
8	He^-	Helium atom anion	he-
9	HeH	Helium hydride	heh
10	Na^-	Sodium atom anion	na-
11	K^-	Potassium atom anion	k-
12	K⁺	Potassium atom cation	k+
13	Cu	Copper atom	cu
14	Cu^-	Copper atom anion	cu-
15	Cu⁺	Copper atom cation	cu+
16	LiH^-	lithium hydride anion	lih-
17	NaH^-	sodium hydride anion	nah-
18	CuH	Copper monohydride	cuh
19	Be^-	Beryllium atom anion	be-
20	Mg^-	Magnesium atom anion	mg-
21	Ca	Calcium atom	ca
22	Ca^-	Calcium atom anion	ca-
23	Ca⁺	Calcium atom cation	ca+
24	Zn	Zinc atom	zn
25	Zn^-	Zinc atom anion	zn-
26	Zn⁺	Zinc atom cation	zn+
27	BeH^-	berylium monohydride anion	beh-
28	BeH⁺	beryllium monohydride cation	beh+
29	MgH^-	magnesium monohydride anion	mgh-
30	MgH⁺	magnesium monohydride cation	mgh+
31	ZnH	Zinc monohydride	znh
32	CaH₂	Calcium Hydride	cah2
33	ZnH₂	Zinc hydride	znh2
34	B^-	Boron atom anion	b-
35	BH^-	boron monohydride anion	bh-
36	BH⁺	boron monohydride cation	bh+
37	AlH	aluminum monohydride	alh
38	AlH^-	aluminum monohydride anion	alh-
39	AlH⁺	aluminum monohydride cation	alh+
40	BH₂	boron dihydride	bh2
41	AlH₂	aluminum dihydride	alh2
42	AlH₂^-	aluminum dihydride anion	alh2-
43	AlH₂⁺	aluminum dihydride cation	alh2+
44	BH₃^-	boron trihydride anion	bh3-
45	AlH₃⁺	aluminum trihydride cation	alh3+
46	AlH₄^-	Aluminum tetrahydride anion	alh4-
47	C^-	Carbon atom anion	c-
48	Ti	Titanium atom	ti
49	Ti^-	Titanium atom anion	ti-
50	Ti⁺	Titanium atom cation	ti+
51	CH^-	methylidyne anion	ch-
52	CH⁺	Methylidyne cation	ch+
53	SiH₂^-	silicon dihydride anion	sih2-
54	SiH₂⁺	silicon dihydride cation	sih2+
55	SiH₃^-	Silyl anion	sih3-
56	CH₄⁺	Methane cation	ch4+
57	SiH₄⁺	Silane cation	sih4+
58	N^-	Nitrogen atom anion	n-
59	P^-	Phosphorus atom anion	p-
60	P⁺	Phosphorus atom cation	p+
61	NH	Imidogen	nh
62	NH^-	Imidogen anion	nh-
63	NH⁺	imidogen cation	nh+
64	PH^-	phosphorus monohydride anion	ph-
65	PH⁺	phosphorus monohydride cation	ph+
66	ND₂	Amidogen-d2	nd2
67	NH₂^-	amino anion	nh2-
68	PH₂	Phosphino radical	ph2
69	PH₂^-	Phosphino anion	ph2-
70	PH₂⁺	Phosphino cation	ph2+
71	AsH₂	Arsenic dihydride	ash2
72	ND₃	Ammonia-d3	nd3
73	O^-	Oxygen atom anion	o-
74	Cr	Chromium atom	cr
75	DO	Hydroxyl-d	od
76	DS	Mercapto-d	ds
77	D₂O	Deuterium oxide	d2o
78	D₂S	Hydrogen sulfide-d2	d2s
79	Mn	Manganese atom	mn
80	I	Iodine atom	iodine
81	I^-	Iodine atom anion	iodine-
82	I⁺	Iodine atom cation	iodine+
83	DF	Hydrofluoric acid-d	df
84	DCl	Hydrochloric acid-d	dcl
85	HI	Hydrogen iodide	hi
86	HI⁺	Hydrogen iodide cation	hi+
87	H₂F⁺	dihydrogen fluoride cation	h2f+
88	H₂I⁺	Iodonium	h2i+
89	Ne^-	Neon atom anion	ne-
90	Ar^-	Argon atom anion	ar-
91	Ar⁺	Argon atom cation	ar+
92	Fe	Iron atom	fe
93	NeH⁺	neon hydrogen cation	neh+
94	Co	Cobalt atom	cobalt
95	Ni	Nickel atom	ni
96	Li₂^-	lithium diatomic anion	li2-
97	NaLi^-	lithium sodium anion	lina-
98	NaLi⁺	lithium sodium cation	lina+
99	Cu₂	Copper diatomic	cu2
100	Be₂^-	Beryllium diatomic anion	be2-
101	Be₂⁺	Beryllium diatomic cation	be2+
102	Mg₂^-	magnesium diatomic anion	mg2-
103	Mg₂⁺	magnesium diatomic cation	mg2+
104	B₂^-	Boron diatomic anion	b2-
105	Al₂	Aluminum diatomic	al2
106	Al₂^-	aluminum diatomic anion	al2-
107	Al₂⁺	aluminum diatomic cation	al2+
108	BC^-	boron monocarbide anion	bc-
109	BC⁺	boron monocarbide cation	bc+
110	C₂^-	carbon diatomic anion	c2-
111	SiC^-	silicon monocarbide anion	sic-
112	SiC⁺	silicon monocarbide cation	sic+
113	Si₂	Silicon diatomic	si2
114	Si₂^-	silcon diatomic anion	si2-
115	Si₂⁺	silcon diatomic cation	si2+
116	C₂H⁺	Ethynyl cation	c2h+
117	ZnCH₂	Zinc methylene	znch2
118	CCH₂	vinylidene	vinylidene
119	CuCH₃	monomethyl copper	cuch3
120	ZnCH₃	Zinc monomethyl	znch3
121	CH₃CH	methylmethylene	ch3ch
122	CH₂SiH₂	silaethylene	ch2sih2
123	C₂H₅⁺	Ethyl cation	c2h5+
124	CH₃SiH₃	methyl silane	ch3sih3
125	LiN⁺	Lithium Nitride cation	lin+
126	BeN^-	Beryllium mononitride anion	ben-
127	BN^-	boron nitride anion	bn-
128	AlN^-	aluminum mononitride anion	aln-
129	AlN⁺	aluminum mononitride cation	aln+
130	BN⁺	boron nitride cation	bn+
131	AlN	Aluminum nitride	aln
132	CN⁺	Cyano cation	cn+
133	CP	Carbon monophosphide	cp
134	CP^-	carbon monophosphide anion	cp-
135	CP⁺	carbon monophosphide cation	cp+
136	SiN	Silicon nitride	sin
137	SiN^-	silicon mononitride anion	sin-
138	SiN⁺	silicon mononitride cation	sin+
139	SiP^-	Silicon monophosphide anion	sip-
140	SiP⁺	Silicon monophosphide cation	sip+
141	TiN	Titanium mononitride	tin
142	PN^-	phosphorus nitride anion	pn-
143	PN⁺	phosphorus nitride cation	pn+
144	P₂^-	phosphorus diatomic anion	p2-
145	P₂⁺	phosphorus diatomic cation	p2+
146	SbN	Antimony nitride	sbn
147	As₂	Arsenic diatomic	as2
148	HNB	hydrogen nitrogen boron	hnb
149	HNC	hydrogen isocyanide	hnc
150	HCN^-	Hydrogen cyanide anion	hcn-
151	HCP	Phosphaethyne	hcp
152	NNH	Dinitrogen monohydride	nnh
153	HPO	Hydrogen phosphorus oxide	hpo
154	HPO⁺	Hydrogen phosphorus oxide cation	hpo+
155	CNH₂⁺	N-protonated hydrogen isocyanide	cnh2+
156	H₂CN⁺	hydrocyanonium cation	h2cn+
157	HCNH⁺	N-protonated HCN	hcnh+
158	P₂H₄	Diphosphine	p2h4
159	CH₃PH₂	Methyl phosphine	ch3ph2
160	CH₃NH₃⁺	protonated methylamine	ch3nh3+
161	LiO^-	lithium oxide anion	lio-
162	LiO⁺	lithium oxide cation	lio+
163	NaO^-	sodium oxide anion	nao-
164	NaO⁺	sodium oxide cation	nao+
165	CuO	Copper Monoxide	cuo
166	BeO^-	Beryllium monoxide anion	beo-
167	BeS	beryllium sulfide	bes
168	MgO	magnesium oxide	mgo
169	MgO^-	magnesium oxide anion	mgo-
170	MgO⁺	magnesium oxide cation	mgo+
171	MgS	magnesium sulfide	mgs
172	MgS^-	magnesium sulfide anion	mgs-
173	MgS⁺	magnesium sulfide cation	mgs+
174	ZnO	zinc monoxide	zno
175	ZnS	Zinc sulfide	zns
176	BeS^-	Beryllium monosulfide anion	bes-
177	BeS⁺	Beryllium monosulfide cation	bes+
178	BO^-	boron monoxide anion	bo-
179	AlO	Aluminum monoxide	alo
180	AlO^-	Aluminum monoxide anion	alo-
181	AlO⁺	aluminum monoxide cation	alo+
182	BS	boron sulfide	bs
183	BS^-	boron monosulfide anion	bs-
184	BS⁺	boron monosulfide cation	bs+
185	AlS	Aluminum sulfide	als
186	AlS^-	aluminum monosulfide anion	als-
187	AlS⁺	aluminum monosulfide cation	als+
188	BO⁺	boron monoxide cation	bo+
189	CS	carbon monosulfide	cs
190	CS^-	carbon monosulfide anion	cs-
191	CS⁺	carbon monosulfide cation	cs+
192	SiO^-	silicon monoxide anion	sio-
193	SiO⁺	silicon monoxide cation	sio+
194	SiS^-	silicon monosulfide anion	sis-
195	SiS⁺	silicon monosulfide cation	sis+
196	CSe^-	Carbon monoselenide anion	cse-
197	CSe⁺	Carbon monoselenide cation	cse+
198	NS⁺	nitrogen sulfide cation	ns+
199	PO^-	phosphorus monoxide anion	po-
200	PO⁺	phosphorus monoxide cation	po+
201	PS^-	phosphorus monosulfide anion	ps-
202	PS⁺	phosphorus monosulfide cation	ps+
203	AsO	Arsenic monoxide	aso
204	SO^-	sulfur monoxide anion	so-
205	S₂^-	sulfur diatomic anion	s2-
206	S₂⁺	sulfur diatomic cation	s2+
207	SeO^-	selenium monoxide anion	seo-
208	SeO⁺	selenium monoxide cation	seo+
209	SeS	Selenium monosulfide	ses
210	SeS^-	selenium monosulfide anion	ses-
211	SeS⁺	selenium monosulfide cation	ses+
212	Se₂^-	selenium diatomic anion	se2-
213	Se₂⁺	selenium diatomic cation	se2+
214	NaOH	sodium hydroxide	naoh
215	MgOH	magnesium hydroxide	mgoh
216	CaOH	Calcium monohydroxide	caoh
217	HCS	Thioformyl radical	hcs
218	HCS^-	Thioformyl anion	hcs-
219	HCS⁺	Thioformyl cation	hcs+
220	HNO^-	Nitrosyl hydride anion	hno-
221	HNS	Sulfur imide	hns
222	HO₂^-	Hydroperoxy anion	ho2-
223	CH₃O	Methoxy radical	ch3o
224	CH₃S	thiomethoxy	ch3s
225	CH₃SeH	Methane selenol	ch3seh
226	H₂ONH₃	Water Ammonia Dimer	h2onh3
227	LiCl^-	lithium chloride anion	licl-
228	LiCl⁺	lithium chloride cation	licl+
229	NaF^-	sodium fluoride anion	naf-
230	KF	Potassium Fluoride	kf
231	NaCl^-	sodium chloride anion	nacl-
232	NaCl⁺	sodium chloride cation	nacl+
233	KCl	Potassium Chloride	kcl
234	CuF	Copper monofluoride	cuf
235	LiBr^-	lithium bromide anion	libr-
236	LiBr⁺	lithium bromide cation	libr+
237	CuCl	Copper monochloride	cucl
238	NaBr	Sodium Bromide	nabr
239	NaBr^-	sodium bromide anion	nabr-
240	NaBr⁺	sodium bromide cation	nabr+
241	KBr	Potassium Bromide	kbr
242	KI	Potassium Iodide	ki
243	LiF^-	lithium fluoride anion	lif-
244	BeF	Beryllium monofluoride	bef
245	BeF⁺	Beryllium monofluoride cation	bef+
246	BeCl	beryllium monochloride	becl
247	MgF	Magnesium monofluoride	mgf
248	MgF^-	magnesium fluoride anion	mgf-
249	CaF	Calcium monofluoride	caf
250	MgCl	magnesium monochloride	mgcl
251	MgCl^-	magnesium monochloride anion	mgcl-
252	MgCl⁺	magnesium monochloride cation	mgcl+
253	CaCl	calcium monochloride	cacl
254	ZnF^-	Zinc monofluoride anion	znf-
255	ZnF⁺	Zinc monofluoride cation	znf+
256	ZnCl	Zinc monochloride	zncl
257	BeCl^-	beryllium monochloride anion	becl-
258	BeCl⁺	beryllium monochloride cation	becl+
259	BF^-	Boron monofluoride anion	bf-
260	BF⁺	Boron monofluoride cation	bf+
261	AlF^-	Aluminum monofluoride anion	alf-
262	AlF⁺	Aluminum monofluoride cation	alf+
263	BCl	boron monochloride	bcl
264	BCl^-	boron monochloride anion	bcl-
265	BCl⁺	boron monochloride cation	bcl+
266	AlCl^-	aluminum monochloride anion	alcl-
267	AlCl⁺	aluminum monochloride cation	alcl+
268	CF^-	carbon monofluoride anion	cf-
269	CF⁺	carbon monofluoride cation	cf+
270	CCl	carbon monochloride	ccl
271	CCl^-	carbon monochloride anion	ccl-
272	CCl⁺	carbon monochloride cation	ccl+
273	SiCl^-	silicon monochloride anion	sicl-
274	SiCl⁺	silicon monochloride cation	sicl+
275	NF	nitrogen fluoride	nf
276	NF^-	nitrogen monofluorine anion	nf-
277	NF⁺	nitrogen monofluoirde cation	nf+
278	NCl^-	nitrogen monochloride anion	ncl-
279	NCl⁺	nitrogen monochloride cation	ncl+
280	PF	phosphorus monofluoride	pf
281	PF^-	phosphorus monofluoride anion	pf-
282	PF⁺	phosphorus monofluoride cation	pf+
283	PCl	phosphorus chloride	pcl
284	PCl^-	phosphorus monochloride anion	pcl-
285	PCl⁺	phosphorus monochloride cation	pcl+
286	SbF	Antimony monofluoride	sbf
287	SbCl	Antimony monochloride	sbcl
288	FO^-	flourine oxide anion	fo-
289	FO⁺	fluorine monoxide cation	fo+
290	ClO^-	chlorine monoxide anion	clo-
291	SF^-	sulfur monofluoride anion	sf-
292	SCl^-	sulfur monochloride anion	scl-
293	IO	Iodine monoxide	io
294	ClF^-	clorine monofluoride anion	clf-
295	BrF^-	bromine fluoride anion	brf-
296	BrF⁺	bromine fluoride cation	brf+
297	BrCl^-	bromine chloride anion	brcl-
298	BrCl⁺	bromine chloride cation	brcl+
299	I₂	Iodine diatomic	i2
300	DOCl	Hypochlorous acid-d	docl
301	FHF	Hydrogen difluoride	fhf
302	NH₂F	monofluoroamine	nh2f
303	H₂F₂	Hydrogen fluoride dimer	h2f2
304	CH₃I	methyl iodide	ch3i
305	C₃⁺	carbon trimer cation	c3+
306	C₃H₃	Propargyl radical	propargyl
307	C₃H₃^-	Propargyl anion	c3h3-
308	C₃H₃⁺	cyclopropenyl cation	cpr+
309	C₃H₃⁺	Propargyl cation	c3h3+
310	Zn(CH₃)₂	dimethyl zinc	dmz
311	SiH₂(CH₃)₂	dimethylsilane	dms
312	CuCN	Copper cyanide	cucn
313	N₃^-	azide anion	n3-
314	HCNN	diazomethyl radical	hcnn
315	CH₂N₂	diazirine	ch2n2
316	CH₂NN	diazomethane	ch2nn
317	CH₃NC	methyl isocyanide	ch3nc
318	NHCHNH₂	aminomethanimine	cn2h4
319	C₂H₅N	Aziridine	c2h5n
320	CH₂CHNH₂	aminoethene	aminoethene
321	CH₂NCH₃	N-methylmethanimine	nmm
322	NH₂BHNH₂	diaminoborane	nh2bhnh2
323	CH₃NHCH₃	Dimethylamine	ch3nhch3
324	NH₂CH₂NH₃⁺	diaminoethane, protonated	pdam
325	CNO^-	fulminate	cno-
326	NCO^-	cyanate	nco-
327	SCN	thiocyanato radical	scn
328	SCN^-	thiocyanide anion	scn-
329	BO₂	Boron dioxide	bo2
330	BO₂^-	Boron dioxide anion	bo2-
331	BO₂⁺	Boron dioxide cation	bo2+
332	N₂O⁺	Nitrous oxide cation	n2o+
333	CO₂^-	Carbon dioxide anion	co2-
334	OCS⁺	Carbonyl sulfide cation	cos+
335	SiO₂	silicon dioxide	sio2
336	CS₂⁺	Carbon disulfide cation	cs2+
337	NO₂^-	Nitrogen dioxide anion	no2-
338	PO₂	Phosphorus dioxide	po2
339	PO₂^-	Phosphorus dioxide anion	po2-
340	PO₂⁺	Phosphorus dioxide cation	po2+
341	O₃^-	Ozone anion	o3-
342	O₃⁺	Ozone cation	o3+
343	SO₂^-	Sulfur dioxide anion	so2-
344	SO₂⁺	Sulfur dioxide cation	so2+
345	CS₂H⁺	Carbon disulfide, protonated	cs2h+
346	HNCO	Isocyanic acid	hnco
347	HOCN	cyanic acid	hocn
348	HCO₂^-	formate anion	hco2-
349	HNNO	nitrosoazane	hnno
350	HOCO⁺	Hydrocarboxyl cation	hoco+
351	HNO₂	Nitrous acid	hno2
352	HNO₂⁺	nitrous acid cation	hno2+
353	CH₂CO⁺	Ketene cation	ch2co+
354	HCCOH	ethynol	hccoh
355	CH₂O₂	Dioxirane	diox
356	CH₂CHO	Vinyloxy radical	ch2cho
357	CH₃CO	Acetyl radical	ch3co
358	CH₃CO^-	Acetyl anion	ch3co-
359	CH₃CO⁺	acetyl cation	ch3co+
360	CH₂OOH	CH2OOH radical	ch2ooh
361	CH₃OO	methylperoxy radical	ch3oo
362	CH₃OO^-	methylperoxy anion	ch3oo-
363	CH₃OO⁺	methylperoxy cation	ch3oo+
364	CH₂CHOH	ethenol	ch2choh
365	NH₃CHO⁺	Formamide, N-Protonated	nh3cho+
366	CH₃OOH	Methyl peroxide	ch3ooh
367	H₂OH₂CO	water formaldehyde dimer	h2oh2co
368	CH₃OHH₂O	methanol water dimer	ch3ohh2o
369	H₂OCH₃OH	water methanol dimer	h2och3oh
370	ZnF₂	Zinc difluoride	znf2
371	FCN	Cyanogen fluoride	fcn
372	ClCN	chlorocyanogen	clcn
373	MgCl₂	Magnesium dichloride	mgcl2
374	ZnCl₂	Zinc dichloride	zncl2
375	CaF₂	Calcium difluoride	caf2
376	BrNO	Nitrosyl bromide	brno
377	CF₂^-	Difluoromethylene anion	cf2-
378	CF₂⁺	Difluoromethylene cation	cf2+
379	CCl₂	dichloromethylene	ccl2
380	CCl₂^-	dichloromethylene anion	ccl2-
381	CCl₂⁺	dichloromethylene cation	ccl2+
382	SiCl₂	Dichlorosilylene	sicl2
383	FOO	Dioxygen monofluoride radical	foo
384	ClOO	chloroperoxy radical	cloo
385	ClOO⁺	chloroperoxy cation	cloo+
386	OClO⁺	Chlorine dioxide cation	oclo+
387	ClS₂	Sulfur chloride	cls2
388	NF₂	Difluoroamino radical	nf2
389	NF₂⁺	Difluoroamino cation	nf2+
390	F₂O	Difluorine monoxide	f2o
391	SF₂⁺	sulfur difluoride cation	sf2+
392	Cl₂O	Dichlorine monoxide	cl2o
393	BrOCl	Bromine hypochlorite	brocl
394	BrOBr	Bromine oxide	brobr
395	HCCF⁺	fluoroacetylene cation	hccf+
396	HFCO	formyl fluoride	hfco
397	COHCl	Formyl chloride	cohcl
398	COHBr	Formyl bromide	cohbr
399	BHF₂	Difluoroborane	bhf2
400	BHCl₂	Borane, dichloro-	bhcl2
401	HOClO	Chlorous acid	hoclo
402	CH₂FCl	fluorochloromethane	ch2fcl
403	CH₂CHF⁺	fluoroethene cation	ch2chf+
404	C₂H₃Cl	Ethene, chloro-	ch2chcl
405	C₂H₃Br	vinyl bromide	c2h3br
406	C₂H₅F	fluoroethane	c2h5f
407	CH₃CH₂Cl	Ethyl chloride	c2h5cl
408	CH₃SiFH₂	fluoromethylsilane	ch3sifh2
409	C₂H₅I	Ethyl iodide	c2h5i
410	C₄⁺	Carbon tetramer cation	c4+
411	C₂H₃CCH	1-Buten-3-yne	c2h3cch
412	H₂CCCCH₂	Butatriene	h2cccch2
413	C₄H₆	Cyclobutene	c822355
414	C₄H₆	Methylenecyclopropane	c6142730
415	CH₂CCHCH₃	1,2-Butadiene	butad12
416	CH₃CCCH₃	2-Butyne	c503173
417	CH₂C(CH₃)CH₃	1-Propene, 2-methyl-	isobute
418	CH₃CHCHCH₃	2-Butene, (E)-	bute2e
419	CH₃CHCHCH₃	2-Butene, (Z)-	bute2z
420	B(CH₃)₃	trimethylborane	bme3
421	Al(CH₃)₃	trimethyl aluminum	tma
422	C(CH₃)₃	Tert-butyl radical	tbutyl
423	CH₂CH(CH₃)₂	Isobutyl radical	isobutyl
424	CH₃CHCH₂CH₃	2-Butyl radical	butyl2
425	CH₃CH(CH₃)CH₃	Isobutane	isobutane
426	SiH(CH₃)₃	trimethylsilane	trimsi
427	C₂N₂⁺	Cyanogen cation	c2n2+
428	P₄	Phosphorus tetramer	p4
429	HCCCN	Cyanoacetylene	hcccn
430	C₃H₃N	acrylonitrile	ch2chcn
431	C₃H₇N	Cyclopropylamine	cpram
432	C₃H₇N	Azetidine	azet
433	C₂H₈N₂	Ethylenediamine	ethdiam
434	CH₃NHNHCH₃	dimethyl hydrazine	dmh
435	CH₃CH(NH₂)CH₃	2-Propanamine	pram2
436	N(CH₃)₃	Trimethylamine	trimeam
437	As(CH₃)₃	trimethyl arsine	tmas
438	Li₂O₂	dilithium dioxide	li2o2
439	B₂O₂	Diboron dioxide	b2o2
440	CO₃^--	carbonate	co3--
441	NO₃	Nitrogen trioxide	no3
442	SO₃^-	Sulfur trioxide anion	so3-
443	SO₃⁺	Sulfur trioxide cation	so3+
444	HCO₃^-	bicarbonate anion	hco3-
445	C₂H₂CO	cyclopropenone	c2h2co
446	HCCCHO	2-propynal	hcccho
447	C₂H₂O₂⁺	Ethanedial cation	c2h2o2+
448	H₂CS₃	thiocarbonic acid	h2cs3
449	CH₃COO^-	acetate anion	ch3coo-
450	CH₃ONO	Methyl nitrite	ch3ono
451	H₃BO₃	Boric acid	h3bo3
452	C₃H₄O	2-Propyn-1-ol	c107197
453	C₃H₄O	allenol	c9000071
454	C₃H₄O	Cyclopropanone	cpone
455	C₃H₄O	Methylketene	c6004440
456	NH₂CONH₂⁺	Urea cation	urea+
457	NH₂CSNH₂	Thiourea	thiourea
458	C₂H₄O₂	1,3-dioxetane	c2h4o2
459	CH₃COOH	Acetic acid	ch3cooh
460	CH₃OCHO	methyl formate	ch3ocho
461	CHOCH₂OH	hydroxy acetaldehyde	haa
462	H₂OHCOOH	Water formic acid dimer 1	h2ohcooh_10
463	H₂OHCOOH	Water formic acid dimer 2	h2ohcooh_11
464	HCOOHH₂O	Formic acid water dimer	hcoohh2o
465	HOCH₂OOH	hydroxy methyl peroxide	hoch2ooh
466	CH₃CONH₂	Acetamide	acetamide
467	C₃H₆O	Propylene oxide	prox
468	C₃H₆S	Thietane	thietane
469	C₃H₆S	Thiirane, methyl-	methiirane
470	C₂H₆O₂	1,2-Ethanediol	ethdiol
471	CH₃OOCH₃	dimethylperoxide	dmp
472	CH₂SHCH₂SH	1,2-Ethanedithiol	ethdisl
473	CH₃SSCH₃	Disulfide, dimethyl	ch3ssch3
474	CH₃COHCH₃⁺	acetone, protonated	acetoneh+
475	CH₃CHOHCH₃	Isopropyl alcohol	isoproh
476	C₃H₇SH	1-Propanethiol	prsh
477	CH₃CHSHCH₃	2-Propanethiol	isoprsh
478	CH₃SCH₂CH₃	Ethane, (methylthio)-	etsme
479	H₂OCH₃OCH₃	water dimethylether dimer	h2och3och3
480	Na₂F₂	Sodium Fluoride Dimer	na2f2
481	Na₂Cl₂	Disodium dichloride	na2cl2
482	C₂F₂	difluoroacetylene	c2f2
483	C₂Cl₂	dichloroacetylene	c2cl2
484	C₂Cl₂⁺	dichloroacetylene cation	c2cl2+
485	ClNO₂	Nitryl chloride	clno2
486	BrONO	Bromine nitrite	brono
487	N₂F₂	(Z)-Difluorodiazene	n2f2_z
488	N₂F₂	Dinitrogen difluoride, (E)-	n2f2_e
489	COFCl	Carbonic chloride fluoride	cofcl
490	CCl₂O	Phosgene	cl2co
491	COBr₂	Carbonic dibromide	cobr2
492	BF₃^-	Borane, trifluoro- anion	bf3-
493	AlF₂Cl	Aluminum chloride difluoride	alclf2
494	AlFCl₂	Aluminum dichloride fluoride	alcl2f
495	AlCl₃	Aluminum trichloride	alcl3
496	AlBr₃	Aluminum Bromide	albr3
497	ClO₃	Chlorine trioxide	clo3
498	ClO₃^-	chlorate anion	clo3-
499	BrO₃^-	Bromate anion	bro3-
500	CF₃	Trifluoromethyl radical	cf3

count

Species

Name

file name

problem

Deuterium atom

D^-

Deuterium atom anion

D⁺

Deuterium atom cation

H⁺

Hydrogen atom cation

D₂

Deuterium diatomic

Deuterium hydride

H₃⁺

hydrogen trimer cation

h3+

He^-

Helium atom anion

he-

HeH

Helium hydride

heh

Na^-

Sodium atom anion

na-

K^-

Potassium atom anion

K⁺

Potassium atom cation

Copper atom

Cu^-

Copper atom anion

cu-

Cu⁺

Copper atom cation

cu+

LiH^-

lithium hydride anion

lih-

NaH^-

sodium hydride anion

nah-

CuH

Copper monohydride

cuh

Be^-

Beryllium atom anion

be-

Mg^-

Magnesium atom anion

mg-

Calcium atom

Ca^-

Calcium atom anion

ca-

Ca⁺

Calcium atom cation

ca+

Zinc atom

Zn^-

Zinc atom anion

zn-

Zn⁺

Zinc atom cation

zn+

BeH^-

berylium monohydride anion

beh-

BeH⁺

beryllium monohydride cation

beh+

MgH^-

magnesium monohydride anion

mgh-

MgH⁺

magnesium monohydride cation

mgh+

ZnH

Zinc monohydride

znh

CaH₂

Calcium Hydride

cah2

ZnH₂

Zinc hydride

znh2

B^-

Boron atom anion

BH^-

boron monohydride anion

bh-

BH⁺

boron monohydride cation

bh+

AlH

aluminum monohydride

alh

AlH^-

aluminum monohydride anion

alh-

AlH⁺

aluminum monohydride cation

alh+

BH₂

boron dihydride

bh2

AlH₂

aluminum dihydride

alh2

AlH₂^-

aluminum dihydride anion

alh2-

AlH₂⁺

aluminum dihydride cation

alh2+

BH₃^-

boron trihydride anion

bh3-

AlH₃⁺

aluminum trihydride cation

alh3+

AlH₄^-

Aluminum tetrahydride anion

alh4-

C^-

Carbon atom anion

Titanium atom

Ti^-

Titanium atom anion

ti-

Ti⁺

Titanium atom cation

ti+

CH^-

methylidyne anion

ch-

CH⁺

Methylidyne cation

ch+

SiH₂^-

silicon dihydride anion

sih2-

SiH₂⁺

silicon dihydride cation

sih2+

SiH₃^-

Silyl anion

sih3-

CH₄⁺

Methane cation

ch4+

SiH₄⁺

Silane cation

sih4+

N^-

Nitrogen atom anion

P^-

Phosphorus atom anion

P⁺

Phosphorus atom cation

Imidogen

NH^-

Imidogen anion

nh-

NH⁺

imidogen cation

nh+

PH^-

phosphorus monohydride anion

ph-

PH⁺

phosphorus monohydride cation

ph+

ND₂

Amidogen-d2

nd2

NH₂^-

amino anion

nh2-

PH₂

Phosphino radical

ph2

PH₂^-

Phosphino anion

ph2-

PH₂⁺

Phosphino cation

ph2+

AsH₂

Arsenic dihydride

ash2

ND₃

Ammonia-d3

nd3

O^-

Oxygen atom anion

Chromium atom

Hydroxyl-d

Mercapto-d

D₂O

Deuterium oxide

d2o

D₂S

Hydrogen sulfide-d2

d2s

Manganese atom

Iodine atom

iodine

I^-

Iodine atom anion

iodine-

I⁺

Iodine atom cation

iodine+

Hydrofluoric acid-d

DCl

Hydrochloric acid-d

dcl

Hydrogen iodide

HI⁺

Hydrogen iodide cation

hi+

H₂F⁺

dihydrogen fluoride cation

h2f+

H₂I⁺

Iodonium

h2i+

Ne^-

Neon atom anion

ne-

Ar^-

Argon atom anion

ar-

Ar⁺

Argon atom cation

ar+

Iron atom

NeH⁺

neon hydrogen cation

neh+

Cobalt atom

cobalt

Nickel atom

Li₂^-

lithium diatomic anion

li2-

NaLi^-

lithium sodium anion

lina-

NaLi⁺

lithium sodium cation

lina+

Cu₂

Copper diatomic

cu2

100

Be₂^-

Beryllium diatomic anion

be2-

101

Be₂⁺

Beryllium diatomic cation

be2+

102

Mg₂^-

magnesium diatomic anion

mg2-

103

Mg₂⁺

magnesium diatomic cation

mg2+

104

B₂^-

Boron diatomic anion

b2-

105

Al₂

Aluminum diatomic

al2

106

Al₂^-

aluminum diatomic anion

al2-

107

Al₂⁺

aluminum diatomic cation

al2+

108

BC^-

boron monocarbide anion

bc-

109

BC⁺

boron monocarbide cation

bc+

110

C₂^-

carbon diatomic anion

c2-

111

SiC^-

silicon monocarbide anion

sic-

112

SiC⁺

silicon monocarbide cation

sic+

113

Si₂

Silicon diatomic

si2

114

Si₂^-

silcon diatomic anion

si2-

115

Si₂⁺

silcon diatomic cation

si2+

116

C₂H⁺

Ethynyl cation

c2h+

117

ZnCH₂

Zinc methylene

znch2

118

CCH₂

vinylidene

119

CuCH₃

monomethyl copper

cuch3

120

ZnCH₃

Zinc monomethyl

znch3

121

CH₃CH

methylmethylene

ch3ch

122

CH₂SiH₂

silaethylene

ch2sih2

123

C₂H₅⁺

Ethyl cation

c2h5+

124

CH₃SiH₃

methyl silane

ch3sih3

125

LiN⁺

Lithium Nitride cation

lin+

126

BeN^-

Beryllium mononitride anion

ben-

127

BN^-

boron nitride anion

bn-

128

AlN^-

aluminum mononitride anion

aln-

129

AlN⁺

aluminum mononitride cation

aln+

130

BN⁺

boron nitride cation

bn+

131

AlN

Aluminum nitride

aln

132

CN⁺

Cyano cation

cn+

133

Carbon monophosphide

134

CP^-

carbon monophosphide anion

cp-

135

CP⁺

carbon monophosphide cation

cp+

136

SiN

Silicon nitride

sin

137

SiN^-

silicon mononitride anion

sin-

138

SiN⁺

silicon mononitride cation

sin+

139

SiP^-

Silicon monophosphide anion

sip-

140

SiP⁺

Silicon monophosphide cation

sip+

141

TiN

Titanium mononitride

tin

142

PN^-

phosphorus nitride anion

pn-

143

PN⁺

phosphorus nitride cation

pn+

144

P₂^-

phosphorus diatomic anion

p2-

145

P₂⁺

phosphorus diatomic cation

p2+

146

SbN

Antimony nitride

sbn

147

As₂

Arsenic diatomic

as2

148

HNB

hydrogen nitrogen boron

hnb

149

HNC

hydrogen isocyanide

hnc

150

HCN^-

Hydrogen cyanide anion

hcn-

151

HCP

Phosphaethyne

hcp

152

NNH

Dinitrogen monohydride

nnh

153

HPO

Hydrogen phosphorus oxide

hpo

154

HPO⁺

Hydrogen phosphorus oxide cation

hpo+

155

CNH₂⁺

N-protonated hydrogen isocyanide

cnh2+

156

H₂CN⁺

hydrocyanonium cation

h2cn+

157

HCNH⁺

N-protonated HCN

hcnh+

158

P₂H₄

Diphosphine

p2h4

159

CH₃PH₂

Methyl phosphine

ch3ph2

160

CH₃NH₃⁺

protonated methylamine

ch3nh3+

161

LiO^-

lithium oxide anion

lio-

162

LiO⁺

lithium oxide cation

lio+

163

NaO^-

sodium oxide anion

nao-

164

NaO⁺

sodium oxide cation

nao+

165

CuO

Copper Monoxide

cuo

166

BeO^-

Beryllium monoxide anion

beo-

167

BeS

beryllium sulfide

bes

168

MgO

magnesium oxide

mgo

169

MgO^-

magnesium oxide anion

mgo-

170

MgO⁺

magnesium oxide cation

mgo+

171

MgS

magnesium sulfide

mgs

172

MgS^-

magnesium sulfide anion

mgs-

173

MgS⁺

magnesium sulfide cation

mgs+

174

ZnO

zinc monoxide

zno

175

ZnS

Zinc sulfide

zns

176

BeS^-

Beryllium monosulfide anion

bes-

177

BeS⁺

Beryllium monosulfide cation

bes+

178

BO^-

boron monoxide anion

bo-

179

AlO

Aluminum monoxide

alo

180

AlO^-

Aluminum monoxide anion

alo-

181

AlO⁺

aluminum monoxide cation

alo+

182

boron sulfide

183

BS^-

boron monosulfide anion

bs-

184

BS⁺

boron monosulfide cation

bs+

185

AlS

Aluminum sulfide

als

186

AlS^-

aluminum monosulfide anion

als-

187

AlS⁺

aluminum monosulfide cation

als+

188

BO⁺

boron monoxide cation

bo+

189

carbon monosulfide

190

CS^-

carbon monosulfide anion

cs-

191

CS⁺

carbon monosulfide cation

cs+

192

SiO^-

silicon monoxide anion

sio-

193

SiO⁺

silicon monoxide cation

sio+

194

SiS^-

silicon monosulfide anion

sis-

195

SiS⁺

silicon monosulfide cation

sis+

196

CSe^-

Carbon monoselenide anion

cse-

197

CSe⁺

Carbon monoselenide cation

cse+

198

NS⁺

nitrogen sulfide cation

ns+

199

PO^-

phosphorus monoxide anion

po-

200

PO⁺

phosphorus monoxide cation

po+

201

PS^-

phosphorus monosulfide anion

ps-

202

PS⁺

phosphorus monosulfide cation

ps+

203

AsO

Arsenic monoxide

aso

204

SO^-

sulfur monoxide anion

so-

205

S₂^-

sulfur diatomic anion

s2-

206

S₂⁺

sulfur diatomic cation

s2+

207

SeO^-

selenium monoxide anion

seo-

208

SeO⁺

selenium monoxide cation

seo+

209

SeS

Selenium monosulfide

ses

210

SeS^-

selenium monosulfide anion

ses-

211

SeS⁺

selenium monosulfide cation

ses+

212

Se₂^-

selenium diatomic anion

se2-

213

Se₂⁺

selenium diatomic cation

se2+

214

NaOH

sodium hydroxide

naoh

215

MgOH

magnesium hydroxide

mgoh

216

CaOH

Calcium monohydroxide

caoh

217

HCS

Thioformyl radical

hcs

218

HCS^-

Thioformyl anion

hcs-

219

HCS⁺

Thioformyl cation

hcs+

220

HNO^-

Nitrosyl hydride anion

hno-

221

HNS

Sulfur imide

hns

222

HO₂^-

Hydroperoxy anion

ho2-

223

CH₃O

Methoxy radical

ch3o

224

CH₃S

thiomethoxy

ch3s

225

CH₃SeH

Methane selenol

ch3seh

226

H₂ONH₃

Water Ammonia Dimer

h2onh3

227

LiCl^-

lithium chloride anion

licl-

228

LiCl⁺

lithium chloride cation

licl+

229

NaF^-

sodium fluoride anion

naf-

230

Potassium Fluoride

231

NaCl^-

sodium chloride anion

nacl-

232

NaCl⁺

sodium chloride cation

nacl+

233

KCl

Potassium Chloride

kcl

234

CuF

Copper monofluoride

cuf

235

LiBr^-

lithium bromide anion

libr-

236

LiBr⁺

lithium bromide cation

libr+

237

CuCl

Copper monochloride

cucl

238

NaBr

Sodium Bromide

nabr

239

NaBr^-

sodium bromide anion

nabr-

240

NaBr⁺

sodium bromide cation

nabr+

241

KBr

Potassium Bromide

kbr

242

Potassium Iodide

243

LiF^-

lithium fluoride anion

lif-

244

BeF

Beryllium monofluoride

bef

245

BeF⁺

Beryllium monofluoride cation

bef+

246

BeCl

beryllium monochloride

becl

247

MgF

Magnesium monofluoride

mgf

248

MgF^-

magnesium fluoride anion

mgf-

249

CaF

Calcium monofluoride

caf

250

MgCl

magnesium monochloride

mgcl

251

MgCl^-

magnesium monochloride anion

mgcl-

252

MgCl⁺

magnesium monochloride cation

mgcl+

253

CaCl

calcium monochloride

cacl

254

ZnF^-

Zinc monofluoride anion

znf-

255

ZnF⁺

Zinc monofluoride cation

znf+

256

ZnCl

Zinc monochloride

zncl

257

BeCl^-

beryllium monochloride anion

becl-

258

BeCl⁺

beryllium monochloride cation

becl+

259

BF^-

Boron monofluoride anion

bf-

260

BF⁺

Boron monofluoride cation

bf+

261

AlF^-

Aluminum monofluoride anion

alf-

262

AlF⁺

Aluminum monofluoride cation

alf+

263

BCl

boron monochloride

bcl

264

BCl^-

boron monochloride anion

bcl-

265

BCl⁺

boron monochloride cation

bcl+

266

AlCl^-

aluminum monochloride anion

alcl-

267

AlCl⁺

aluminum monochloride cation

alcl+

268

CF^-

carbon monofluoride anion

cf-

269

CF⁺

carbon monofluoride cation

cf+

270

CCl

carbon monochloride

ccl

271

CCl^-

carbon monochloride anion

ccl-

272

CCl⁺

carbon monochloride cation

ccl+

273

SiCl^-

silicon monochloride anion

sicl-

274

SiCl⁺

silicon monochloride cation

sicl+

275

nitrogen fluoride

276

NF^-

nitrogen monofluorine anion

nf-

277

NF⁺

nitrogen monofluoirde cation

nf+

278

NCl^-

nitrogen monochloride anion

ncl-

279

NCl⁺

nitrogen monochloride cation

ncl+

280

phosphorus monofluoride

281

PF^-

phosphorus monofluoride anion

pf-

282

PF⁺

phosphorus monofluoride cation

pf+

283

PCl

phosphorus chloride

pcl

284

PCl^-

phosphorus monochloride anion

pcl-

285

PCl⁺

phosphorus monochloride cation

pcl+

286

SbF

Antimony monofluoride

sbf

287

SbCl

Antimony monochloride

sbcl

288

FO^-

flourine oxide anion

fo-

289

FO⁺

fluorine monoxide cation

fo+

290

ClO^-

chlorine monoxide anion

clo-

291

SF^-

sulfur monofluoride anion

sf-

292

SCl^-

sulfur monochloride anion

scl-

293

Iodine monoxide

294

ClF^-

clorine monofluoride anion

clf-

295

BrF^-

bromine fluoride anion

brf-

296

BrF⁺

bromine fluoride cation

brf+

297

BrCl^-

bromine chloride anion

brcl-

298

BrCl⁺

bromine chloride cation

brcl+

299

I₂

Iodine diatomic

300

DOCl

Hypochlorous acid-d

docl

301

FHF

Hydrogen difluoride

fhf

302

NH₂F

monofluoroamine

nh2f

303

H₂F₂

Hydrogen fluoride dimer

h2f2

304

CH₃I

methyl iodide

ch3i

305

C₃⁺

carbon trimer cation

c3+

306

C₃H₃

Propargyl radical

propargyl

307

C₃H₃^-

Propargyl anion

c3h3-

308

C₃H₃⁺

cyclopropenyl cation

cpr+

309

C₃H₃⁺

Propargyl cation

c3h3+

310

Zn(CH₃)₂

dimethyl zinc

dmz

311

SiH₂(CH₃)₂

dimethylsilane

dms

312

CuCN

Copper cyanide

cucn

313

N₃^-

azide anion

n3-

314

HCNN

diazomethyl radical

hcnn

315

CH₂N₂

diazirine

ch2n2

316

CH₂NN

diazomethane

ch2nn

317

CH₃NC

methyl isocyanide

ch3nc

318

NHCHNH₂

aminomethanimine

cn2h4

319

C₂H₅N

Aziridine

c2h5n

320

CH₂CHNH₂

aminoethene

321

CH₂NCH₃

N-methylmethanimine

nmm

322

NH₂BHNH₂

diaminoborane

nh2bhnh2

323

CH₃NHCH₃

Dimethylamine

ch3nhch3

324

NH₂CH₂NH₃⁺

diaminoethane, protonated

pdam

325

CNO^-

fulminate

cno-

326

NCO^-

cyanate

nco-

327

SCN

thiocyanato radical

scn

328

SCN^-

thiocyanide anion

scn-

329

BO₂

Boron dioxide

bo2

330

BO₂^-

Boron dioxide anion

bo2-

331

BO₂⁺

Boron dioxide cation

bo2+

332

N₂O⁺

Nitrous oxide cation

n2o+

333

CO₂^-

Carbon dioxide anion

co2-

334

OCS⁺

Carbonyl sulfide cation

cos+

335

SiO₂

silicon dioxide

sio2

336

CS₂⁺

Carbon disulfide cation

cs2+

337

NO₂^-

Nitrogen dioxide anion

no2-

338

PO₂

Phosphorus dioxide

po2

339

PO₂^-

Phosphorus dioxide anion

po2-

340

PO₂⁺

Phosphorus dioxide cation

po2+

341

O₃^-

Ozone anion

o3-

342

O₃⁺

Ozone cation

o3+

343

SO₂^-

Sulfur dioxide anion

so2-

344

SO₂⁺

Sulfur dioxide cation

so2+

345

CS₂H⁺

Carbon disulfide, protonated

cs2h+

346

HNCO

Isocyanic acid

hnco

347

HOCN

cyanic acid

hocn

348

HCO₂^-

formate anion

hco2-

349

HNNO

nitrosoazane

hnno

350

HOCO⁺

Hydrocarboxyl cation

hoco+

351

HNO₂

Nitrous acid

hno2

352

HNO₂⁺

nitrous acid cation

hno2+

353

CH₂CO⁺

Ketene cation

ch2co+

354

HCCOH

ethynol

hccoh

355

CH₂O₂

Dioxirane

diox

356

CH₂CHO

Vinyloxy radical

ch2cho

357

CH₃CO

Acetyl radical

ch3co

358

CH₃CO^-

Acetyl anion

ch3co-

359

CH₃CO⁺

acetyl cation

ch3co+

360

CH₂OOH

CH2OOH radical

ch2ooh

361

CH₃OO

methylperoxy radical

ch3oo

362

CH₃OO^-

methylperoxy anion

ch3oo-

363

CH₃OO⁺

methylperoxy cation

ch3oo+

364

CH₂CHOH

ethenol

ch2choh

365

NH₃CHO⁺

Formamide, N-Protonated

nh3cho+

366

CH₃OOH

Methyl peroxide

ch3ooh

367

H₂OH₂CO

water formaldehyde dimer

h2oh2co

368

CH₃OHH₂O

methanol water dimer

ch3ohh2o

369

H₂OCH₃OH

water methanol dimer

h2och3oh

370

ZnF₂

Zinc difluoride

znf2

371

FCN

Cyanogen fluoride

fcn

372

ClCN

chlorocyanogen

clcn

373

MgCl₂

Magnesium dichloride

mgcl2

374

ZnCl₂

Zinc dichloride

zncl2

375

CaF₂

Calcium difluoride

caf2

376

BrNO

Nitrosyl bromide

brno

377

CF₂^-

Difluoromethylene anion

cf2-

378

CF₂⁺

Difluoromethylene cation

cf2+

379

CCl₂

dichloromethylene

ccl2

380

CCl₂^-

dichloromethylene anion

ccl2-

381

CCl₂⁺

dichloromethylene cation

ccl2+

382

SiCl₂

Dichlorosilylene

sicl2

383

FOO

Dioxygen monofluoride radical

foo

384

ClOO

chloroperoxy radical

cloo

385

ClOO⁺

chloroperoxy cation

cloo+

386

OClO⁺

Chlorine dioxide cation

oclo+

387

ClS₂

Sulfur chloride

cls2

388

NF₂

Difluoroamino radical

nf2

389

NF₂⁺

Difluoroamino cation

nf2+

390

F₂O

Difluorine monoxide

f2o

391

SF₂⁺

sulfur difluoride cation

sf2+

392

Cl₂O

Dichlorine monoxide

cl2o

393

BrOCl

Bromine hypochlorite

brocl

394

BrOBr

Bromine oxide

brobr

395

HCCF⁺

fluoroacetylene cation

hccf+

396

HFCO

formyl fluoride

hfco

397

COHCl

Formyl chloride

cohcl

398

COHBr

Formyl bromide

cohbr

399

BHF₂

Difluoroborane

bhf2

400

BHCl₂

Borane, dichloro-

bhcl2

401

HOClO

Chlorous acid

hoclo

402

CH₂FCl

fluorochloromethane

ch2fcl

403

CH₂CHF⁺

fluoroethene cation

ch2chf+

404

C₂H₃Cl

Ethene, chloro-

ch2chcl

405

C₂H₃Br

vinyl bromide

c2h3br

406

C₂H₅F

fluoroethane

c2h5f

407

CH₃CH₂Cl

Ethyl chloride

c2h5cl

408

CH₃SiFH₂

fluoromethylsilane

ch3sifh2

409

C₂H₅I

Ethyl iodide

c2h5i

410

C₄⁺

Carbon tetramer cation

c4+

411

C₂H₃CCH

1-Buten-3-yne

c2h3cch

412

H₂CCCCH₂

Butatriene

h2cccch2

413

C₄H₆

Cyclobutene

c822355

414

C₄H₆

Methylenecyclopropane

c6142730

415

CH₂CCHCH₃

1,2-Butadiene

butad12

416

CH₃CCCH₃

2-Butyne

c503173

417

CH₂C(CH₃)CH₃

1-Propene, 2-methyl-

isobute

418

CH₃CHCHCH₃

2-Butene, (E)-

bute2e

419

CH₃CHCHCH₃

2-Butene, (Z)-

bute2z

420

B(CH₃)₃

trimethylborane

bme3

421

Al(CH₃)₃

trimethyl aluminum

tma

422

C(CH₃)₃

Tert-butyl radical

tbutyl

423

CH₂CH(CH₃)₂

Isobutyl radical

isobutyl

424

CH₃CHCH₂CH₃

2-Butyl radical

butyl2

425

CH₃CH(CH₃)CH₃

Isobutane

isobutane

426

SiH(CH₃)₃

trimethylsilane

trimsi

427

C₂N₂⁺

Cyanogen cation

c2n2+

428

P₄

Phosphorus tetramer

429

HCCCN

Cyanoacetylene

hcccn

430

C₃H₃N

acrylonitrile

ch2chcn

431

C₃H₇N

Cyclopropylamine

cpram

432

C₃H₇N

Azetidine

azet

433

C₂H₈N₂

Ethylenediamine

ethdiam

434

CH₃NHNHCH₃

dimethyl hydrazine

dmh

435

CH₃CH(NH₂)CH₃

2-Propanamine

pram2

436

N(CH₃)₃

Trimethylamine

trimeam

437

As(CH₃)₃

trimethyl arsine

tmas

438

Li₂O₂

dilithium dioxide

li2o2

439

B₂O₂

Diboron dioxide

b2o2

440

CO₃^--

carbonate

co3--

441

NO₃

Nitrogen trioxide

no3

442

SO₃^-

Sulfur trioxide anion

so3-

443

SO₃⁺

Sulfur trioxide cation

so3+

444

HCO₃^-

bicarbonate anion

hco3-

445

C₂H₂CO

cyclopropenone

c2h2co

446

HCCCHO

2-propynal

hcccho

447

C₂H₂O₂⁺

Ethanedial cation

c2h2o2+

448

H₂CS₃

thiocarbonic acid

h2cs3

449

CH₃COO^-

acetate anion

ch3coo-

450

CH₃ONO

Methyl nitrite

ch3ono

451

H₃BO₃

Boric acid

h3bo3

452

C₃H₄O

2-Propyn-1-ol

c107197

453

C₃H₄O

allenol

c9000071

454

C₃H₄O

Cyclopropanone

cpone

455

C₃H₄O

Methylketene

c6004440

456

NH₂CONH₂⁺

Urea cation

urea+

457

NH₂CSNH₂

Thiourea

thiourea

458

C₂H₄O₂

1,3-dioxetane

c2h4o2

459

CH₃COOH

Acetic acid

ch3cooh

460

CH₃OCHO

methyl formate

ch3ocho

461

CHOCH₂OH

hydroxy acetaldehyde

haa

462

H₂OHCOOH

Water formic acid dimer 1

h2ohcooh_10

463

H₂OHCOOH

Water formic acid dimer 2

h2ohcooh_11

464

HCOOHH₂O

Formic acid water dimer

hcoohh2o

465

HOCH₂OOH

hydroxy methyl peroxide

hoch2ooh

466

CH₃CONH₂

Acetamide

acetamide

467

C₃H₆O

Propylene oxide

prox

468

C₃H₆S

Thietane

thietane

469

C₃H₆S

Thiirane, methyl-

methiirane

470

C₂H₆O₂

1,2-Ethanediol

ethdiol

471

CH₃OOCH₃

dimethylperoxide

dmp

472

CH₂SHCH₂SH

1,2-Ethanedithiol

ethdisl

473

CH₃SSCH₃

Disulfide, dimethyl

ch3ssch3

474

CH₃COHCH₃⁺

acetone, protonated

acetoneh+

475

CH₃CHOHCH₃

Isopropyl alcohol

isoproh

476

C₃H₇SH

1-Propanethiol

prsh

477

CH₃CHSHCH₃

2-Propanethiol

isoprsh

478

CH₃SCH₂CH₃

Ethane, (methylthio)-

etsme

479

H₂OCH₃OCH₃

water dimethylether dimer

h2och3och3

480

Na₂F₂

Sodium Fluoride Dimer

na2f2

481

Na₂Cl₂

Disodium dichloride

na2cl2

482

C₂F₂

difluoroacetylene

c2f2

483

C₂Cl₂

dichloroacetylene

c2cl2

484

C₂Cl₂⁺

dichloroacetylene cation

c2cl2+

485

ClNO₂

Nitryl chloride

clno2

486

BrONO

Bromine nitrite

brono

487

N₂F₂

(Z)-Difluorodiazene

n2f2_z

488

N₂F₂

Dinitrogen difluoride, (E)-

n2f2_e

489

COFCl

Carbonic chloride fluoride

cofcl

490

CCl₂O

Phosgene

cl2co

491

COBr₂

Carbonic dibromide

cobr2

492

BF₃^-

Borane, trifluoro- anion

bf3-

493

AlF₂Cl

Aluminum chloride difluoride

alclf2

494

AlFCl₂

Aluminum dichloride fluoride

alcl2f

495

AlCl₃

Aluminum trichloride

alcl3

496

AlBr₃

Aluminum Bromide

albr3

497

ClO₃

Chlorine trioxide

clo3

498

ClO₃^-

chlorate anion

clo3-

499

BrO₃^-

Bromate anion

bro3-

500

CF₃

Trifluoromethyl radical

cf3

501

CCl₃

Trichloromethyl radical

ccl3

502

CCl₃^-

Trichloromethyl anion

ccl3-

503

CCl₃⁺

Trichloromethyl cation

ccl3+

504

SiCl₃

trichlorosilyl radical

sicl3

505

SiCl₃⁺

trichlorosilyl cation

sicl3+

506

FSSF

Difluorodisulfane

fssf

507

S₂F₂

Thio-thionyl fluoride

s2f2

508

SOCl₂

thionyl chloride

socl2

509

SeOCl₂

selenium oxychloride

seocl2

510

NF₃^-

Nitrogen trifluoride anion

nf3-

511

NF₃⁺

Nitrogen trifluoride cation

nf3+

512

PF₃

Phosphorus trifluoride

pf3

513

AsF₃

Arsenic trifluoride

asf3

514

PCl₃

Phosphorus trichloride

pcl3

515

AsBr₃

Arsenic tribromide

asbr3

516

ClSSCl

Disulfur dichloride

s2cl2

517

BrF₃

Bromine trifluoride

brf3

518

CHF₂Cl

difluorochloromethane

chf2cl

519

CHFCl₂

fluorodichloromethane

chfcl2

520

SiHCl₃

Trichlorosilane

sihcl3

521

CHCl₂I

dichloroiodomethane

chcl2i

522

CHClBr₂

Methane, dibromochloro-

chclbr2

523

CHBr₃

bromoform

chbr3

524

CHI₃

Iodoform

chi3

525

C₂H₂F₂

Ethene, 1,2-difluoro-, (E)-

c2h2f2e

526

C₂H₂F₂

Ethene, 1,2-difluoro-, (Z)-

c2h2f2z

527

CH₂CF₂

Ethene, 1,1-difluoro-

ch2cf2

528

CH₂CCl₂

Ethene, 1,1-dichloro-

ch2ccl2

529

CHClCHCl

Ethene, 1,2-dichloro-, (E)-

chclchcle

530

CHClCHCl

Ethene, 1,2-dichloro-, (Z)-

chclchclz

531

C₂H₂Br₂

1,1-dibromoethene

c2h2br2

532

CH₂FCHO

Fluoroacetaldehyde

ch2fcho

533

CH₃COF

Acetyl fluoride

ch3cof

534

CH₃COCl

Acetyl Chloride

ch3cocl

535

CH₃CHFCl

Ethane, 1-chloro-1-fluoro-

ch3chfcl

536

CH₃CHCl₂

Ethane, 1,1-dichloro-

ch3chcl2

537

CH₂CFCH₃

2-fluoropropene

2fpro

538

C₃H₅Cl

1-Propene, 3-chloro-

prop1cl3

539

C₃H₅Cl

1-chloro-1-propene(E)

prop1cl1e

540

C₃H₅Cl

1-chloro-1-propene(Z)

prop1cl1z

541

CH₂ClCH₂CH₃

Propane, 1-chloro-

prcl1

542

C₃H₉O⁺

trimethyl oxonium cation

c3h9o+

543

C₅H₅^-

cylopentadienyl anion

c5h5-

544

C₅H₆

1,3-Cyclopentadiene

c542927

545

C₅H₆

1-Buten-3-yne, 2-methyl-

c78808

546

C₅H₆

3-Penten-1-yne, (E)-

c2004695

547

C₅H₆

3-Penten-1-yne, (Z)-

c1574409

548

C₅H₆

Bicyclo[2.1.0]pent-2-ene

c5164352

549

C₅H₆

Cyclopropylacetylene

c6746947

550

C₅H₇

1,3-pentadienyl radical

pdyl

551

C₅H₇

cyclopentenyl radical

cpyl

552

C₅H₈

1,2-Butadiene, 3-methyl-

c598254

553

C₅H₈

1,2-Pentadiene

c591957

554

C₅H₈

1,3-Butadiene, 2-methyl-

c78795

555

C₅H₈

1,3-Pentadiene, (E)-

c2004708

556

C₅H₈

1,4-Pentadiene

c591935

557

C₅H₈

2,3-Pentadiene

c591968

558

C₅H₈

Cyclobutane, methylene-

c1120565

559

C₅H₈

Cyclopentene

c142290

560

CH₃CCCH₂CH₃

2-Pentyne

2pentyne

561

C₅H₁₀

1-Butene, 2-methyl-

c563462

562

C₅H₁₀

2-Butene, 2-methyl-

c513359

563

C₅H₁₀

2-Pentene, (E)-

c646048

564

C₅H₁₀

2-Pentene, (Z)-

c627203

565

C₅H₁₀

Cyclopentane

c287923

566

C₅H₁₀

Cyclopropane, 1,1-dimethyl-

c1630940

567

C₅H₁₁

2-Methylbut-2-yl radical

c4348350

568

C₅H₁₂

Butane, 2-methyl-

buta2

569

C₅H₁₂

Pentane

pentane

570

C₅H₁₂

Propane, 2,2-dimethyl-

neopentane

571

Si(CH₃)₄

tetramethylsilane

tms

572

N₂O₃

Dinitrogen trioxide

n2o3

573

C₃H₂N₂

Malononitrile

c3h2n2

574

C₂H₃N₃

1H-1,2,4-Triazole

c288880

575

C₃H₄N₂

1H-Pyrazole

1hpyraz

576

C₄H₅N

(E)-2-Butenenitrile

c627269

577

C₄H₅N

(Z)-2-Butenenitrile

c1190767

578

C₄H₅N

2H-pyrrole

pyrrole2

579

C₄H₅N

3H-pyrrole

pyrrole3

580

C₄H₅N

Cyclopropanecarbonitrile

c5500210

581

CH₂CHCH₂CN

Allylcyanide

ch2chch2cn

582

C₃H₆N₂

3-Aminopropionitrile

c151188

583

C₅H₈

Bicyclo[2.1.0]pentane

c185944

584

C₅H₈

Spiropentane

c157404

585

C₄H₉N

Cyclobutylamine

cbam

586

C₄H₉N

Pyrrolidine

pyrrolidine

587

C₃H₁₀N₂

1,2-Diaminopropane

diampr12

588

C(CH₃)₃NH₂

2-Propanamine, 2-methyl-

c75649

589

C(NH₂)H₂C(CH₃)HCH₃

1-Propanamine, 2-methyl-

c78819

590

C(NH₂)H₂CH₂CH₂CH₃

1-Butanamine

butam1

591

CH₃C(NH₂)HCH₂CH₃

2-Butanamine

butam2

592

C₃O₂⁺

Carbon suboxide cation

c3o2+

593

CaCO₃

Calcium Carbonate

caco3

594

PO₄^---

phosphate

po4---

595

SO₄^--

sulfate

so4--

596

C₂H₂N₂S

1,3,4-Thiadiazole

c2h2n2s

597

H₂SO₄

Sulfuric acid

h2so4

598

CH₃C(O)OO

acetyl peroxy radical

ch3coo2

599

CH₃NO₃

Methyl nitrate

ch3no3

600

C₄H₄O⁺

Furan cation

furan+

601

C₄H₄S

Thiophene

furans

602

C₃H₄O₂

β–Propiolactone

beta

603

C₃H₄O₂

2-Propenoic acid

propenoic2

604

C₃H₄O₂

propanedial

605

C₃H₄O₂

propenalol

606

C₂H₄O₃

trioxolane124

triox

607

HOCH₂COOH

Hydroxyacetic acid

hac

608

CH₂CHCONH₂

Acrylamide

c79061

609

CH₅N₃S

Hydrazinecarbothioamide

c79196

610

H₂NCH₂COOH

Glycine

glycine

611

C₄H₆O

cis-2-butenal

butenal2c

612

C₄H₆O

Cyclobutanone

cbutone

613

C₄H₆O

Furan, 2,3-dihydro-

furan23h

614

C₄H₆O

Furan, 2,5-dihydro-

furan25h

615

CHOCHCHCH₃

2-Butenal

butenal2

616

C₄H₆S

Thiophene, 2,3-dihydro-

thiop23h

617

C₄H₆S

Thiophene, 2,5-dihydro-

thiop25h

618

C₂H₆N₂O

Urea, methyl-

c598505

619

C₃H₆O₂

1,3-Dioxolane

dioxolane

620

CH₃COOCH₃

methyl acetate

aame

621

CH₃SSSCH₃

dimethyl trisulfide

c2h6s3

622

C₃H₇NO

dimethylformamide

dmf

623

C₃H₇NO

Propanamide

propanam

624

C₂H₃OC₂H₅

Ethene, ethoxy-

c109922

625

C₄H₈O

Cyclobutanol

c2919235

626

C₄H₈O

Furan, tetrahydro-

thf

627

CH₂C(CH₃)OCH₃

1-Propene, 2-methoxy-

pre1meo2

628

CH₃COCH₂CH₃

2-Butanone

buta2one

629

CHOCH(CH₃)CH₃

Propanal, 2-methyl-

c78842

630

CHOCH₂CH₂CH₃

Butanal

butanal

631

C₃H₈O₂

1,3-Propanediol

c504632

632

C₃H₈O₂

Hydroperoxide, 1-methylethyl

c3031752

633

C₃H₈O₂

Methane, dimethoxy-

c109875

634

C₃H₈O₂

Propylene glycol

c57556

635

C₃H₈S₂

1,3-Propanedithiol

c109808

636

C₄H₁₀O

1-Propanol, 2-methyl-

c78831

637

C₄H₁₀O

2-Butanol, (.+/-.)-

butanol2

638

C₄H₁₀O

Ethanol, 1,1-dimethyl-

tbuoh

639

C₄H₁₀O

Propane, 2-methoxy-

c598538

640

C₄H₁₀O⁺

1-Butanol cation

butanol1+

641

C₂H₅SC₂H₅

Diethyl sulfide

etset

642

CH₂(SH)CH(CH₃)CH₃

1-Propanethiol, 2-methyl-

c513440

643

CH₃C(SCH₃)HCH₃

Propane, 2-(methylthio)-

mesipr

644

CH₃CH(SH)CH₂CH₃

2-Butanethiol

butansl2

645

FNO₃

Fluorine nitrate

fno3

646

TiCl₄

Titanium tetrachloride

ticl4

647

ClO₄^-

perchlorate anion

clo4-

648

BF₄^-

tetrafluoroboron anion

bf4-

649

ClFO₃

Perchloryl fluoride

clfo3

650

SO₂Cl₂

Sulfuryl chloride

so2cl2

651

F₃NO

Nitrogen trifluoride oxide

f3no

652

F₃PO

Phosphoryl fluoride

pf3o

653

Cl₃PO

Phosphoryl chloride

pcl3o

654

CF₄

Carbon tetrafluoride

cf4

655

SiF₄

Silicon tetrafluoride

sif4

656

CFCl₃

Trichloromonofluoromethane

cfcl3

657

CCl₄⁺

Carbon tetrachloride cation

ccl4+

658

CBrClF₂

Methane, bromochlorodifluoro-

cbrclf2

659

SiCl₄

Silane, tetrachloro-

sicl4

660

CF₃I

trifluoroiodomethane

cf3i

661

CBr₃I

tribromoiododmethane

cbr3i

662

C₂HF₃

Trifluoroethylene

c2hf3

663

C₂HF₃⁺

Trifluoroethylene cation

c2hf3+

664

CHClCCl₂

Trichloroethylene

chclccl2

665

CHBrCF₂

1-Bromo-2,2-difluoroethylene

chbrcf2

666

HSO₃F

Fluorosulfonic acid

hso3f

667

CHClCCHCl

1,3-dichloroallene

chclcchcl

668

CH₃CF₃

Ethane, 1,1,1-trifluoro-

ch3cf3

669

CH₃CFCl₂

1,1-Dichloro-1-fluoroethane

ch3cfcl2

670

CH₂ClCHCl₂

1,1,2-trichloroethane

ch2clchcl2

671

CH₃CCl₃

Ethane, 1,1,1-trichloro-

ch3ccl3

672

NH₃BCl₃

Amminetrichloroboron

nh3bcl3

673

C₃H₅ClO

Oxirane, (chloromethyl)-

c106898

674

CH₃CF₂CH₃

2,2-difluoropropane

ch3cf2ch3

675

CH₂ClCH₂CH₂Cl

1,3-dichloropropane

prdicl13

676

CH₂ClCHClCH₃

Propane, 1,2-dichloro-

prdicl12

677

CHCl₂CH₂CH₃

1,1-dichloropropane

prdicl11

678

SiCl₂(CH₃)₂

dichlorodimethylsilane

sicl2me2

679

CH₂CClCH₂CH₃

1-Butene, 2-chloro-

bute1cl2

680

CH₂CHCH₂CH₂Cl

1-Butene, 4-chloro-

bute1cl4

681

CH₂CHCHClCH₃

1-Butene, 3-chloro-

bute1cl3

682

CH₃CClCHCH₃

2-Butene, 2-chloro-, (E)-

bute2cl2e

683

CH₃CClCHCH₃

2-Butene, 2-chloro-, (Z)-

bute2cl2z

684

CHClCHCH₂CH₃

(E)-1-Chloro-1-butene

bute1cl1

685

CHClCHCH₂CH₃

(Z)-1-Chloro-1-butene

bute1cl1z

686

C₄H₉F

1-fluorobutane

butaf1

687

CH₃CHFCH₂CH₃

2-fluorobutane

butaf2

688

CH₂ClCH₂CH₂CH₃

Butane, 1-chloro-

butacl1

689

CH₃CCl(CH₃)CH₃

Propane, 2-chloro-2-methyl-

procl2me2

690

CH₃CHClCH₂CH₃

Butane, 2-chloro-

butacl2

691

C₆H₄

(E)-Hexa-1,5-diyne-3-ene

c6h4e

692

C₆H₄

(Z)-Hexa-1,5-diyne-3-ene

c6h4z

693

C₆H₄

Benzyne

benzyne

694

C₆H₅

phenyl

695

C₆H₆

2,4-Hexadiyne

hexadiyne

696

C₆H₆

3,4-Dimethylenecyclobutene

cb34m

697

C₆H₆⁺

Benzene cation

c6h6+

698

C₆H₈

(E)-hexa-1,3,5-triene

c821078

699

C₆H₈

(Z)-hexa-1,3,5-triene

hexatri135

700

C₆H₈

(Z)-hexa-2,3,4-triene

hetr234c

701

C₆H₈

1,3-Cyclohexadiene

cyhexadiene13

702

C₆H₈

1,4-Cyclohexadiene

cyhexadiene14

703

C₆H₈

3-Methylenecyclopentene

c930267

704

C₆H₈

Bicyclo[2.1.1]hex-2-ene

c822413

705

C₆H₈

Bicyclo[2.2.0]hex-1(4)-ene

c30830207

706

C₆H₈

Bicyclo[3.1.0]hex-2-ene

c694019

707

C₆H₁₀

1,3-Hexadiene, (E)-

hexdi13e

708

C₆H₁₀

1,3-Hexadiene, (Z)-

hexdi13z

709

C₆H₁₀

1,4-Hexadiene, (E)-

hexdi14t

710

C₆H₁₀

1,4-Hexadiene, (Z)-

hexdi14z

711

C₆H₁₀

1-Butyne, 3,3-dimethyl-

c917920

712

C₆H₁₀

1-Hexyne

hexyne1

713

C₆H₁₀

2,4-Hexadiene, (E,E)-

hexdi24ee

714

C₆H₁₀

2,4-Hexadiene, (E,Z)-

hexdi24ez

715

C₆H₁₀

2,4-Hexadiene, (Z,Z)-

hexdi24zz

716

C₆H₁₀

2-Hexyne

c764352

717

C₆H₁₀

cyclohexene

718

C₆H₁₀

Cyclopentene, 1-methyl-

c693890

719

C₆H₁₀

Cyclopentene, 3-methyl-

c1120623

720

C₆H₁₀

Cyclopentene, 4-methyl-

c1759815

721

C₄H₆(CH₃)₂

1,1-dimethylcyclobutane

dmcb11

722

C₆H₁₂

(1R,2R)-1,2-dimethylcyclobutane

dmcb12t

723

C₆H₁₂

(E)-3-methylpent-2-ene

c616126

724

C₆H₁₂

(Z)-3-methylpent-2-ene

c922623

725

C₆H₁₂

2,3-dimethyl-but-2-ene

tmeet

726

C₆H₁₂

3-methylenepentane

c760214

727

C₆H₁₂

cis-1,2-dimethylcyclobutane

dmcb12c

728

C₆H₁₂

cis-1,3-dimethylcyclobutane

dmcb13c

729

C₆H₁₂

Cyclohexane

cyclohexane

730

C₆H₁₂

Cyclopentane, methyl-

c96377

731

C₆H₁₂

Ethylcyclobutane

c4806615

732

C₆H₁₄

Butane, 2,2-dimethyl-

buta22

733

C₆H₁₄

Butane, 2,3-dimethyl-

buta23

734

C₆H₁₄

Hexane

hexane

735

C₆H₁₄

Pentane, 2-methyl-

penta2

736

C₆H₁₄

Pentane, 3-methyl-

penta3

737

C₄N₂

2-Butynedinitrile

c4n2

738

C₂H₂N₄

sym-tetrazine

ttz

739

C₃H₃N₃

1,3,5-Triazine

triazine135

740

CH₃N₅

5-Aminotetrazole

c4418615

741

C₄H₄N₂

1,3-Diazine

diazine13

742

C₄H₄N₂

Pyrazine

pyrazine

743

C₄H₄N₂

Pyridazine

pyridazine

744

C₄H₄N₂

Succinonitrile

c110612

745

C₂H₄N₄

1H-Tetrazole, 1-methyl-

c16681779

746

C₂H₄N₄

1H-Tetrazole, 5-methyl-

c4076362

747

C₂H₄N₄

2H-Tetrazole, 2-methyl-

c16681780

748

C₅H₅N

Bicyclo[1.1.0]butane-1-carbonitrile

bibucn

749

C₅H₅N

E-2,4-pentadienenitrile

bdcn

750

C₅H₅N

Pyridine

pyridine

751

B₃N₃H₆

borazine

752

C₆H₆

Fulvene

fulvene

753

C₄H₆N₂

1H-Imidazole, 2-methyl-

c693981

754

C₅H₇N

(E)-2-Pentenenitrile

c26294984

755

C₅H₇N

(E)-3-Pentenenitrile

c16529661

756

C₅H₇N

(Z)-2-Pentenenitrile

c25899507

757

C₅H₇N

1H-Pyrrole, 1-methyl-

c96548

758

C₅H₇N

Cyclobutanecarbonitrile

c4426113

759

C₅H₉N

1,2,3,6-Tetrahydropyridine

c694053

760

C₅H₉N

Butanenitrile, 2-methyl-

c18936179

761

C₅H₉N

Pentanenitrile

c110598

762

C₅H₉N

Propanenitrile, 2,2-dimethyl-

c630182

763

C₅H₁₁N

Cyclopentanamine

cypentam

764

C₅H₁₁N

Piperidine

piper

765

C₄H₁₂N₂

1,2-Butanediamine

c4426486

766

C₄H₁₂N₂

2-Methyl-1,2-propanediamine

c811938

767

Li₂CO₃

Lithium Carbonate

li2co3

768

C₂O₄^--

oxalate anion

c2o4

769

C₂H₃NO₃

Oxamic acid

oxamic

770

C₄H₄O₂

2(5H)-Furanone

furanone

771

C₄H₄O₂

2-Oxetanone, 4-methylene-

c674828

772

C₂H₄N₂O₂

Oxalamide

oxalamide

773

C₃H₄O₂S

2H-Thiete-1,1-dioxide

c7285327

774

C₃H₄S₃

1,3-Dithiolane-2-thione

c822388

775

C₄H₅NO

3-Methylisoxazole

isox3m

776

C₄H₅NO

Isoxazole, 5-methyl-

c5765446

777

C₄H₅NS

4-Methylthiazole

c693958

778

C₅H₆S

Thiophene, 2-methyl-

c554143

779

C₅H₆S

Thiophene, 3-methyl-

c616444

780

C₄H₆O₂

2,3-Butanedione

c431038

781

C₄H₆O₂

2-Propenoic acid, methyl ester

c96333

782

C₄H₆OS

2,3-dihydrothiophene-2-ol

c9000117

783

C₄H₆OS

2,5-dihydrothiophene-3-ol

c9000093

784

C₄H₆OS

4,5-dihydrothiophene-2-ol

c9000106

785

C₄H₆OS

4,5-dihydrothiophene-3-ol

c9000082

786

C₄H₆OS

Dihydro-2-(3H)-thiophenone

c1003107

787

C₄H₆OS

Dihydro-3-(2H)-thiophenone

c1003049

788

C₄H₆OS

Vinyl sulfoxide

c1115157

789

CH₆N₄S

Carbonothioic dihydrazide

thiacarb

790

C₂H₆N₂O₂

(E)-Azodioxymethane

c37765154

791

C₂H₆N₂O₂

Dimethylnitroamine

c4164287

792

C₃H₆S₃

Carbonotrithioic acid, dimethyl ester

c2314489

793

C₂H₆O₃S

Sulfurous acid, dimethyl ester

c616422

794

C₄H₇NO

2-Pyrrolidinone

c616455

795

C₄H₇NO

Methacrylamide

c79390

796

C₄H₇NO

Oxazole, 4,5-dihydro-2-methyl-

c1120645

797

HCONH₂CN₂H₄

formamide aminomethanimine dimer

d13

798

CH₃CH(CH₃)ONO

Isopropyl nitrite

c541424

799

CH₃CH(NH₂)COOH

Alanine

alanine

800

CH₃NHCH₂COOH

Sarcosine

sarcosine

801

NH₂CH₂CH₂COOH

β–alanine

betaalanine

802

NH₂COOC₂H₅

Urethane

urethane

803

C₅H₈O

2H-Pyran, 3,4-dihydro-

c110872

804

C₅H₈O

Furan, 2,3-dihydro-5-methyl-

c1487156

805

N(CH₃)₂CONH₂

Urea, N,N-dimethyl-

c598947

806

NH₂CONHC₂H₅

Urea, ethyl-

c625525

807

C₄H₈O₂

1,3-Dioxane

dioxan13

808

C₄H₈O₂

1,3-Dioxolane, 2-methyl-

c497267

809

C₄H₈O₂

1,4-Dioxane

dioxan14

810

C₄H₈O₂

Ethene, 1,1-dimethoxy-

c922690

811

C₄H₈OS

s-Ethyl thioacetate

c625605

812

C₃H₈O₃

1,2,3-Propanetriol

glycerin

813

C₃H₈O₂S

(Methylsulfonyl)ethane

c594434

814

C₄H₉NO

Butanamide

c541355

815

C₄H₉NO

Propanamide, 2-methyl-

c563837

816

C₅H₁₀O

2-Butanone, 3-methyl-

c563804

817

C₅H₁₀O

2H-Pyran, tetrahydro-

c142687

818

C₅H₁₀O

2-Pentanone

mpk

819

C₅H₁₀O

Cyclopentanol

c96413

820

C₅H₁₀O

Oxetane, 3,3-dimethyl-

c6921353

821

C₅H₁₀O

Pentanal

pal

822

C₅H₁₀S

2H-Thiopyran, tetrahydro-

c1613510

823

C₅H₁₀S

3-Ethylthio-1-propene

c5296628

824

C₅H₁₀S

Cyclopentanethiol

c1679078

825

C₅H₁₀S

Thiophene, tetrahydro-2-methyl-

c1795091

826

C₅H₁₀S

Thiophene, tetrahydro-3-methyl-

c4740005

827

C₄H₁₀O₂

1,1-Dimethoxyethane

c534156

828

C₄H₁₀O₂

1,3-Butanediol

budiol13

829

C₄H₁₀O₂

1,4-Butanediol

budiol14

830

C₄H₁₀O₂

Ethane, 1,2-dimethoxy-

c110714

831

C₄H₁₀OS

Diethyl sulfoxide

c70291

832

C₄H₁₀S₂

1,4-Butanedithiol

budisl14

833

C₄H₁₁NO

Diethylhydroxylamine

c3710847

834

C₅H₁₂O

1-Butanol, 2-methyl-

c137326

835

C₅H₁₂O

1-Butanol, 3-methyl-

c123513

836

C₅H₁₂O

1-Pentanol

pentanol1

837

C₅H₁₂O

2-Butanol, 3-methyl-

c598754

838

C₅H₁₂O

2-Pentanol

peol2

839

C₅H₁₂O

3-Pentanol

pentan3ol

840

C₅H₁₂O

Butane, 1-methoxy-

meobu

841

C₅H₁₂O

Propane, 1-ethoxy-

proet

842

C₅H₁₂O

Propane, 2-methoxy-2-methyl-

c1634044

843

C₅H₁₂S

1-Butanethiol, 2-methyl-

c1878188

844

C₅H₁₂S

1-Butanethiol, 3-methyl-

c541311

845

C₅H₁₂S

1-Pentanethiol

c110667

846

C₅H₁₂S

1-Propanethiol, 2,2-dimethyl-

c1679089

847

C₅H₁₂S

2-Butanethiol, 2-methyl-

c1679090

848

C₅H₁₂S

2-Butanethiol, 3-methyl-

c2084186

849

C₅H₁₂S

Butane, 1-(methylthio)-

c628295

850

C₅H₁₂S

Ethyl propyl sulfide

c4110503

851

C₅H₁₂S

Propane, 2-(ethylthio)-

c5145993

852

C₅H₁₂S

Propane, 2-methyl-2-(methylthio)-

c6163640

853

CF₃CN

Acetonitrile, trifluoro-

cf3cn

854

CF₃CN⁺

Acetonitrile, trifluoro- cation

cf3cn+

855

B₂F₄

Diboron tetrafluoride

b2f4

856

C₂F₄

Tetrafluoroethylene

c2f4

857

C₂F₄⁺

Tetrafluoroethylene cation

c2f4+

858

C₂FCl₃

fluorotrichloroethene

c2fcl3

859

C₂Cl₄

Tetrachloroethylene

c2cl4

860

AsF₅

Arsenic pentafluoride

asf5

861

PCl₅

Phosphorus pentachloride

pcl5

862

SbCl₅

Antimony pentachloride

sbcl5

863

BrF₅

bromine pentafluoride

brf5

864

ClF₅

chlorinepentafluoride

clf5

865

CF₃CH₂F

1,1,1,2-tetrafluoroethane

cf3ch2f

866

C₃H₅ClO₂

Carbonochloridic acid, ethyl ester

c541413

867

C₃H₅Cl₃

Propane, 1,2,3-trichloro-

prcl135

868

C₄H₈Cl₂

1,4-Dichlorobutane

c110565

869

C₄H₈Cl₂

Butane, 1,2-dichloro-

c616217

870

C₄H₈Cl₂

Butane, 1,3-dichloro-

c1190223

871

C₄H₈Cl₂

Butane, 2,3-dichloro-, (r*,r*)-(.+/-.)-

c2211678

872

C₄H₈Cl₂

Butane, 2,3-dichloro-, (r*,s*)-

c4028562

873

C₄H₉ClO

1-Chloro-2-ethoxyethane

c628342

874

C₅H₁₁Cl

Pentane, 1-chloro-

pencl1

875

C₆H₅CH₂

benzyl radical

benzyl

876

C₆H₅CH₃

toluene

877

C₇H₈

cycloheptatriene

cht

878

C₇H₈

Norbornadiene

norbor

879

C₇H₈

Quadricyclane

qucy

880

C₇H₁₂

Norbornane

nor

881

C₇H₁₆

2-methylhexane

2mhex

882

C₇H₁₆

3-methylhexane

hex3m

883

C₇H₁₆

heptane

884

C₆H₇N

2-Methylpyridine

885

C₆H₅NH₂

aniline

886

C₆H₁₃N

2-Methylpiperidine

pip2m

887

C₆H₁₃N

cyclohexanamine

cham

888

N₂O₅

Dinitrogen pentoxide

n2o5

889

C₄H₂O₃

Maleic Anhydride

malan

890

C₅H₄O₂

4-Cyclopentene-1,3-dione

cpdio

891

C₆H₅O

phenoxy radical

phenoxy

892

C₅H₅NO

2(1H)-Pyridinone

c72762006

893

C₅H₅NO

2(3H)-Pyridinone

c9000048

894

C₅H₅NO

2(5H)-Pyridinone

c9000037

895

C₅H₅NO

2-Pyridinol

c109104

896

C₅H₅NO

3(2H)-Pyridinone

c9000004

897

C₅H₅NO

3(4H)-Pyridinone

c9000026

898

C₅H₅NO

3(6H)-Pyridinone

c9000015

899

C₅H₅NO

3-Pyridinol

c109002

900

C₅H₅NO

4(1H)-Pryidinone

c9000060

901

C₅H₅NO

4(3H)-Pryidinone

c9000059

902

C₅H₅NO

4-Pyridinol

c626642

903

C₆H₅OH

phenol

904

C₆H₆O

2,4-Cyclohexadienone

c24599573

905

C₆H₅SH

Benzenethiol

phsh

906

C₄H₈O₂S

Sulfolane

sulfolane

907

CH(C₂H₃)₃

trivinyl methane

tvm

908

C₆H₁₀O

cyclohexanone

chexo

909

C₆H₁₂O

hexanal

c6h12o

910

CF₃COCl

trifluoroacetyl chloride

cf3cocl

911

CF₃CHFCl

1,1,1,2-tetrafluorochloroethane

cf3chfcl

912

CF₃CHCl₂

1,1-Dichloro-2,2,2-trifluoroethane

cf3chcl2

913

CHCl₂CClF₂

Ethane, 1,2,2-trichloro-1,1-difluoro-

chcl2cclf2

914

CCl₃CHCl₂

pentachloroethane

ccl3chcl2

915

C₆H₅F

Fluorobenzene

bzf

916

C₆H₅Cl

chlorobenzene

bzcl

917

C₆H₅Br

bromobenzene

bzbr

918

C₆H₅CCH

phenylacetylene

phac

919

C₆H₅CHCH₂

Styrene

styrene

920

C₈H₈

cyclooctatetraene

cot

921

C₆H₅CH₂CH₃

Ethylbenzene

etbz

922

CH₃C₆H₄CH₃

meta-xylene

mxylene

923

CH₃C₆H₄CH₃

paraxylene

pxylene

924

C₈H₁₈

Octane

c8h18

925

C₆H₅CN

phenyl cyanide

phcn

926

C₄O₄^--

squarate dianion

c4o4--

927

S₈

Octasulfur

928

C₆H₄O₂

parabenzoquinone

pbq

929

C₄H₄N₂O₂

Uracil

uracil

930

C₆H₅OCH₃

Anisole

anisole

931

C₆H₁₂O₂

Methyl pivalate

c598981

932

C₆H₁₂O₂

Hexanoic acid

hexa

933

CF₃CFCl₂

1,1-Dichlorotetrafluoroethane

cf3cfcl2

934

CF₂ClCFCl₂

Ethane, 1,1,2-trichloro-1,2,2-trifluoro-

cf2clcfcl2

935

CF₃CCl₃

1,1,1-trifluoro-2,2,2-trichloroethane

cf3ccl3

936

C₂F₆

hexafluoroethane

c2f6

937

IF₇

Iodine heptafluoride

if7

938

C₆H₄F₂

metadifluorobenzene

mdfb

939

C₆H₄F₂

orthodifluorobenzene

odfb

940

C₈H₇N

Indole

indole

941

C₆H₅NO₂

Nitrobenzene

c6h5no2

942

C₆H₅COOH

benzoic acid

benzo

943

C₁₀H₁₆

adamantane

944

SF₅CF₃

Sulfur, pentafluoro(trifluoromethyl)-

sf5cf3

945

C₃F₈

perfluoropropane

c3f8

946

Fe(CO)₅

Iron pentacarbonyl

ipc

947

Fe(C₅H₅)₂

ferrocene

fecp2

948

B₁₂H₁₂^--

Dodecahydrododecaborate(2-)

b12h12--

949

C₁₂H₈

Acenaphthylene

acenaph

950

C₁₂H₁₀

biphenyl

951

C₆F₆

hexafluorobenzene

c6f6

952

C₁₄H₁₀

Anthracene

anth

953

C₁₄H₁₀

Phenanthrene

phenanthrene

954

C₁₈H₁₂

Tetracene

tetracene

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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